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BSE-PES/Data/diatomics/HCl/TZ/hcl_hcl-25.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 09:40:27 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
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-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 0.07003322 Isotope 1
1 : 0.00000000 0.00000000 -2.42996678 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.714462 0.000000 1.000000 0.000000
IC 1.714462 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 294774.19 MHz ( 9.832609 cm-1)
@ Nuclear repulsion energy : 6.800000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.23940209 -3.15024569 -10.50808854
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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
-104.884328 -10.687194 -8.072778 -2.478820 -0.693510
-0.286609 -0.222224 -0.131292 -0.019393
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 09:40:27 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.019657108 1.32D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003624
@ MULPOP H 0.14; Cl -0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.099010413 2.66D-01 -7.94D-02 5 2 2 0
Virial theorem: -V/T = 1.999506
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.104558557 7.39D-02 -5.55D-03 5 2 2 0
Virial theorem: -V/T = 2.000491
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.105167079 2.04D-02 -6.09D-04 5 2 2 0
Virial theorem: -V/T = 2.000216
@ MULPOP H 0.15; Cl -0.15;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.105247483 4.24D-03 -8.04D-05 5 2 2 0
Virial theorem: -V/T = 2.000246
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 6 -460.105250766 1.10D-03 -3.28D-06 5 2 2 0
Virial theorem: -V/T = 2.000246
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 7 -460.105250921 2.24D-04 -1.56D-07 5 2 2 0
Virial theorem: -V/T = 2.000249
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 8 -460.105250930 4.29D-05 -8.80D-09 5 2 2 0
Virial theorem: -V/T = 2.000248
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 9 -460.105250930 3.58D-06 -2.53D-10 5 2 2 0
Virial theorem: -V/T = 2.000249
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 10 -460.105250930 5.57D-07 -9.09D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.105250930460 5.57D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85233450 -10.57498779 -8.04200113 -1.10737890 -0.61374184
0.11205451 0.30959601 0.37794822 0.54269428 0.65904205
0.89411820 1.43399406 1.47782159 1.74540522 2.02357295
2.23642570 2.28656261 2.34344016 3.11283965 3.54969169
4.15875991 4.57782195 4.88885543 4.94646608 6.26659545
2 B1 -8.03999593 -0.47455456 0.43339285 0.56487839 1.05914647
1.73189958 2.20136721 2.40870928 2.56305825 3.92709049
4.26636655 4.42322630
3 B2 -8.03999593 -0.47455456 0.43339285 0.56487839 1.05914647
1.73189958 2.20136721 2.40870928 2.56305825 3.92709049
4.26636655 4.42322630
4 A2 0.65904205 2.23642570 2.34344016 3.54969169
E(LUMO) : 0.11205451 au (symmetry 1)
- E(HOMO) : -0.47455456 au (symmetry 2)
------------------------------------------
gap : 0.58660906 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.105250930460
@ Nuclear repulsion: 6.800000000000
@ Electronic energy: -466.905250930460
@ Final gradient norm: 0.000000557137
Date and time (Linux) : Thu Jan 16 09:40:27 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 -0.0012 -0.0017 0.3350 0.6269 -0.4444 0.0230
2 H :s -0.0000 0.0007 0.0020 -0.0774 -0.0318 0.2224 -1.6063
3 H :s 0.0000 0.0000 0.0006 -0.1125 -0.1555 -1.6799 0.9510
4 H :pz -0.0000 -0.0001 -0.0000 0.0105 0.0119 0.0152 -0.0118
5 H :pz -0.0000 0.0001 0.0008 0.0174 0.0295 -0.0566 0.0638
6 H :dxx 0.0000 -0.0000 -0.0000 0.0005 -0.0018 -0.0132 0.0684
7 H :dyy 0.0000 -0.0000 -0.0000 0.0005 -0.0018 -0.0132 0.0684
8 H :dzz -0.0000 0.0001 0.0002 0.0032 0.0020 -0.0232 0.0660
9 Cl :s 1.0000 0.0007 0.0001 -0.0015 0.0007 -0.0150 -0.0041
10 Cl :s -0.0001 -0.9948 0.0038 -0.0166 -0.0027 -0.0881 -0.0092
11 Cl :s -0.0004 0.0108 -0.0033 0.9016 -0.2794 0.0959 0.0367
12 Cl :s 0.0000 -0.0049 -0.0008 0.0045 0.0077 -0.1486 -0.1983
13 Cl :s 0.0002 0.0027 0.0008 -0.0174 -0.1596 1.6832 0.8295
14 Cl :pz -0.0000 0.0045 1.0066 0.0127 0.0320 0.1535 0.2005
15 Cl :pz 0.0001 0.0025 0.0251 -0.0546 -0.6818 0.1115 0.5248
16 Cl :pz 0.0000 -0.0002 -0.0088 -0.0095 -0.0300 -0.2262 -0.2944
17 Cl :pz -0.0000 -0.0013 -0.0112 0.0116 0.0504 -1.0108 -0.9071
20 Cl :dzz 0.0001 -0.0016 0.0000 0.0112 0.0251 -0.0358 -0.0955
21 Cl :dxx 0.0000 -0.0021 0.0002 0.0017 -0.0002 -0.1275 -0.0958
22 Cl :dyy 0.0000 -0.0021 0.0002 0.0017 -0.0002 -0.1275 -0.0958
23 Cl :dzz 0.0000 -0.0018 -0.0002 0.0082 0.0303 -0.1192 -0.2574
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0008 0.0012 -0.0253 -0.0389
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0008 0.0012 -0.0253 -0.0389
26 Cl :fzzz -0.0000 -0.0002 -0.0017 -0.0026 -0.0062 -0.0324 -0.0274
Orbital 8 9 10 11 12 13 14
1 H :s 0.0739 -0.4404 0.0000 -0.6110 1.7238 -0.9428 -4.6837
2 H :s -0.2279 0.1455 -0.0000 1.7583 1.4281 0.2686 5.6771
3 H :s 0.6136 2.5437 -0.0000 -0.0502 0.3468 -0.8714 1.8471
4 H :pz 0.0076 -0.0081 -0.0000 0.0361 -0.0781 0.0426 -0.1200
5 H :pz -0.1136 0.4483 -0.0000 -0.5389 2.5866 -0.9418 1.0158
6 H :dxx 0.0040 -0.0064 -0.0046 -0.0694 0.0674 -0.0471 -0.3181
7 H :dyy 0.0040 -0.0064 0.0046 -0.0694 0.0674 -0.0471 -0.3181
8 H :dzz 0.0081 0.0518 -0.0000 -0.0501 0.1931 -0.0727 -0.2922
9 Cl :s 0.0226 0.0520 0.0000 0.0107 0.0651 0.1904 -0.0394
10 Cl :s 0.0650 0.2998 0.0000 0.0370 0.5687 1.6311 -0.3131
11 Cl :s 0.3606 0.8105 0.0000 0.0165 1.5268 4.5189 -0.7751
12 Cl :s 1.3427 1.1361 -0.0000 0.4639 -0.9343 -2.5460 0.3863
13 Cl :s -5.9424 -6.8451 0.0000 -2.0008 -0.2656 6.1582 -1.7506
14 Cl :pz 0.5077 -0.9535 -0.0000 -0.5551 0.9511 -0.6702 -2.0450
15 Cl :pz 2.1237 -3.8927 0.0000 -1.8993 3.7978 -2.3031 -6.3902
16 Cl :pz -0.7151 1.3374 0.0000 0.7841 -1.1047 0.9384 3.3304
17 Cl :pz -1.3012 3.7344 -0.0000 1.5309 -0.2817 0.1789 3.5983
18 Cl :dxx 0.2120 0.1584 -0.0816 0.1281 -0.1829 -0.4702 0.1172
19 Cl :dyy 0.2120 0.1584 0.0816 0.1281 -0.1829 -0.4702 0.1172
20 Cl :dzz 0.2166 0.1604 -0.0000 -0.0372 -0.1532 -0.4327 -0.0511
21 Cl :dxx 0.9726 0.9265 -0.4464 0.5960 -0.3712 -1.9511 0.2910
22 Cl :dyy 0.9726 0.9265 0.4464 0.5960 -0.3712 -1.9511 0.2910
23 Cl :dzz 1.0532 0.6909 -0.0000 -0.1107 -1.9135 -1.4774 0.0971
24 Cl :fxxz -0.0806 0.1379 0.0037 0.0909 -0.0414 0.0907 0.3520
25 Cl :fyyz -0.0806 0.1379 -0.0037 0.0909 -0.0414 0.0907 0.3520
26 Cl :fzzz -0.0841 0.1769 -0.0000 0.0734 0.0260 0.0770 0.5023
Orbital 15
1 H :s -4.6937
2 H :s 8.5952
3 H :s 0.9490
4 H :pz -0.0545
5 H :pz 2.6012
6 H :dxx -0.3141
7 H :dyy -0.3141
8 H :dzz -0.3231
9 Cl :s -0.0270
10 Cl :s -0.1482
11 Cl :s -0.1766
12 Cl :s -0.8160
13 Cl :s 1.4658
14 Cl :pz 5.1786
15 Cl :pz 17.1102
16 Cl :pz -7.5341
17 Cl :pz -6.3710
18 Cl :dxx -0.0476
19 Cl :dyy -0.0476
20 Cl :dzz -0.1743
21 Cl :dxx -0.4511
22 Cl :dyy -0.4511
23 Cl :dzz -1.7303
24 Cl :fxxz -0.7373
25 Cl :fyyz -0.7373
26 Cl :fzzz -0.7571
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0052 0.0045 0.0363 0.0984 0.0074 0.0970
2 H :px 0.0000 -0.0241 0.0023 -0.4874 -1.2511 -0.1076 0.0883
3 H :dxz 0.0000 -0.0033 0.0020 0.0035 -0.0112 -0.0170 0.1587
4 Cl :px -1.0057 0.0103 -1.2919 0.0083 0.0355 3.8881 -0.0331
5 Cl :px -0.0179 -0.9374 -5.0767 0.0774 0.1947 12.2836 -0.1441
6 Cl :px 0.0084 -0.0145 1.8104 -0.0104 -0.0462 -6.0021 0.0457
7 Cl :px 0.0086 -0.0416 3.3996 0.1575 0.3270 -5.3988 0.0363
8 Cl :dxz 0.0005 0.0049 0.0030 0.1511 -0.1195 0.0041 -1.0869
9 Cl :dxz -0.0002 0.0108 -0.0123 0.6117 -0.8543 -0.0586 0.8805
10 Cl :fxxx 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551
11 Cl :fxyy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551
12 Cl :fxzz 0.0013 -0.0055 0.1993 0.0012 -0.0086 -0.7232 0.2356
Orbital 8 9 10 11 12
1 H :px -0.0000 0.1367 -1.2766 -0.1873 0.0066
2 H :px 0.0000 -0.6036 0.7569 0.6433 -0.3988
3 H :dxz 0.0000 0.1255 -0.0414 0.9366 -0.8014
4 Cl :px -0.0000 0.1216 0.4010 -2.1709 -2.0556
5 Cl :px -0.0000 0.3506 1.5404 -8.7622 -8.7076
6 Cl :px 0.0000 -0.1973 -0.5582 2.8204 2.5214
7 Cl :px 0.0000 0.0318 -0.7892 3.4348 3.5737
8 Cl :dxz -0.0000 0.6317 -0.0568 0.0326 -0.0472
9 Cl :dxz 0.0000 -0.6830 0.1012 0.4914 -0.3672
10 Cl :fxxx -0.2041 -0.1546 -0.1522 0.7816 0.7321
11 Cl :fxyy 0.6124 -0.1546 -0.1522 0.7816 0.7321
12 Cl :fxzz -0.0000 0.5400 0.0171 0.3347 1.0993
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0052 0.0045 0.0363 0.0984 0.0074 0.0970
2 H :py 0.0000 -0.0241 0.0023 -0.4874 -1.2511 -0.1076 0.0883
3 H :dyz 0.0000 -0.0033 0.0020 0.0035 -0.0112 -0.0170 0.1587
4 Cl :py -1.0057 0.0103 -1.2919 0.0083 0.0355 3.8881 -0.0331
5 Cl :py -0.0179 -0.9374 -5.0767 0.0774 0.1947 12.2836 -0.1441
6 Cl :py 0.0084 -0.0145 1.8104 -0.0104 -0.0462 -6.0021 0.0457
7 Cl :py 0.0086 -0.0416 3.3996 0.1575 0.3270 -5.3988 0.0363
8 Cl :dyz 0.0005 0.0049 0.0030 0.1511 -0.1195 0.0041 -1.0869
9 Cl :dyz -0.0002 0.0108 -0.0123 0.6117 -0.8543 -0.0586 0.8805
10 Cl :fxxy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551
11 Cl :fyyy 0.0014 -0.0008 0.2022 -0.0022 -0.0011 -0.7102 -0.0551
12 Cl :fyzz 0.0013 -0.0055 0.1993 0.0012 -0.0086 -0.7232 0.2356
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1367 -1.2766 -0.1873 0.0066
2 H :py -0.0000 -0.6036 0.7569 0.6433 -0.3988
3 H :dyz -0.0000 0.1255 -0.0414 0.9366 -0.8014
4 Cl :py 0.0000 0.1216 0.4010 -2.1709 -2.0556
5 Cl :py 0.0000 0.3506 1.5404 -8.7622 -8.7076
6 Cl :py -0.0000 -0.1973 -0.5582 2.8204 2.5214
7 Cl :py -0.0000 0.0318 -0.7892 3.4348 3.5737
8 Cl :dyz -0.0000 0.6317 -0.0568 0.0326 -0.0472
9 Cl :dyz -0.0000 -0.6830 0.1012 0.4914 -0.3672
10 Cl :fxxy 0.6124 -0.1546 -0.1522 0.7816 0.7321
11 Cl :fyyy -0.2041 -0.1546 -0.1522 0.7816 0.7321
12 Cl :fyzz -0.0000 0.5400 0.0171 0.3347 1.0993
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0092 0.0310 -0.1941 1.0031
2 Cl :dxy 0.1633 -1.2335 -0.0553 0.0784
3 Cl :dxy 0.8927 0.8631 0.0711 -0.1742
4 Cl :fxyz -0.0074 -0.0279 0.9487 0.3580
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:40:27 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 : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3516095116085580
Iter. 1: Coupled cluster CC2 energy : -460.3515917593319386
Iter. 2: Coupled cluster CC2 energy : -460.3524930892160683
Iter. 3: Coupled cluster CC2 energy : -460.3525456597723178
Iter. 4: Coupled cluster CC2 energy : -460.3525250451728539
Iter. 5: Coupled cluster CC2 energy : -460.3525251910812699
Iter. 6: Coupled cluster CC2 energy : -460.3525258337118089
Iter. 7: Coupled cluster CC2 energy : -460.3525257046133561
Iter. 8: Coupled cluster CC2 energy : -460.3525256901001512
Iter. 9: Coupled cluster CC2 energy : -460.3525256965939434
CC2 energy converged to within 0.10D-07 is -460.352525696594
Final 2-norm of the CC vector function: 2.27169454D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052509305
Total MP2 energy: -460.3516095116
Total CC2 energy: -460.3525256966
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4596295981 12.5071575874
2 0.6076617667 16.5353178039
3 0.6259466800 17.0328756051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.892896098523408
@@ 1 2 -459.744863929873532
@@ 1 3 -459.726579016567825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0323 %
Double Excitation Contribution : 2.9677 %
||T1||/||T2|| : 5.7180
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 | 85 | | 0.953568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.041263 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.047559 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.047578 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.041378 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.035240 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.041378 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.035240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7707 %
Double Excitation Contribution : 2.2293 %
||T1||/||T2|| : 6.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.693054 |
| 3 3 | 1 2 | 136 | | -0.693054 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041614 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0477 %
Double Excitation Contribution : 2.9523 %
||T1||/||T2|| : 5.7334
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 | 86 | | -0.848514 |
| 1 1 | 3 5 | 87 | | 0.200829 |
| 2 2 | 2 2 | 117 | | -0.303837 |
| 3 3 | 2 2 | 137 | | -0.303837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.048056 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.039206 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.039206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034364
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3591119142 9.7719322704
2 0.5573741786 15.1669229223
3 0.5699835542 15.5100414876
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.993413782439234
@@ 1 2 -459.795151518004559
@@ 1 3 -459.782542142360342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3900 %
Double Excitation Contribution (+/-): 0.1680 % / 0.4420 %
||T1||/||T2|| : 12.7650
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 | 85 | | 0.904521 |
| 1 1 | 2 5 | 86 | | 0.339933 |
| 1 1 | 4 5 | 88 | | 0.214371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019687 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017624 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1967 % / 0.3241 %
||T1||/||T2|| : 13.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.672024 |
| 3 3 | 1 2 | 136 | | 0.672024 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3111 %
Double Excitation Contribution (+/-): 0.2006 % / 0.4883 %
||T1||/||T2|| : 12.0066
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 | 85 | | 0.306475 |
| 1 1 | 2 5 | 86 | | -0.753010 |
| 2 2 | 2 2 | 117 | | 0.352972 |
| 3 3 | 2 2 | 137 | | 0.352972 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017135 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016600
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878261126 7.8321469347
2 0.4759773867 12.9520035453
3 0.5599643348 15.2374046568
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.064699584029427
@@ 2 2 -459.876548309873556
@@ 2 3 -459.792561361842786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6988 %
Double Excitation Contribution : 3.3012 %
||T1||/||T2|| : 5.4122
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 | 72 | | 0.947131 |
| 1 2 | 2 2 | 73 | | 0.204390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.049217 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.040823 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.038476 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.065372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution : 3.2509 %
||T1||/||T2|| : 5.4553
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 | 72 | | -0.200712 |
| 1 2 | 2 2 | 73 | | 0.933956 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.049520 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062709 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.043075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0762 %
Double Excitation Contribution : 2.9238 %
||T1||/||T2|| : 5.7622
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 | 74 | | 0.961404 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.067683 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.047962 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.035400 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.035400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034198
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2645305387 7.1982421241
2 0.4521106812 12.3025574504
3 0.5439121318 14.8006019941
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.087995157884563
@@ 2 2 -459.900415015436408
@@ 2 3 -459.808613564822508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1115 %
Double Excitation Contribution (+/-): 0.2123 % / 0.6762 %
||T1||/||T2|| : 10.5618
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 | 72 | | 0.938432 |
| 1 2 | 2 2 | 73 | | 0.268493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.025939 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.019094 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0632 %
Double Excitation Contribution (+/-): 0.2655 % / 0.6712 %
||T1||/||T2|| : 10.2835
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 | 72 | | -0.254398 |
| 1 2 | 2 2 | 73 | | 0.913321 |
| 1 2 | 3 2 | 74 | | -0.261464 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.025120 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.022428 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021171 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1383 %
Double Excitation Contribution (+/-): 0.2318 % / 0.6299 %
||T1||/||T2|| : 10.7263
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 | 73 | | 0.249902 |
| 1 2 | 3 2 | 74 | | 0.954101 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025165 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018565
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878261126 7.8321469347
2 0.4759773867 12.9520035453
3 0.5599643348 15.2374046568
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.064699584029427
@@ 3 2 -459.876548309873556
@@ 3 3 -459.792561361842786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6988 %
Double Excitation Contribution : 3.3012 %
||T1||/||T2|| : 5.4122
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 | 80 | | 0.947131 |
| 1 3 | 2 2 | 81 | | 0.204390 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.038476 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.065372 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.040823 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.049217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7491 %
Double Excitation Contribution : 3.2509 %
||T1||/||T2|| : 5.4553
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 | 80 | | -0.200712 |
| 1 3 | 2 2 | 81 | | 0.933956 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.043075 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062709 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.049520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0762 %
Double Excitation Contribution : 2.9238 %
||T1||/||T2|| : 5.7622
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 | 82 | | 0.961404 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.035400 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.035400 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.047962 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.067683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197055
Printed all double excitations greater than 0.034198
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2645305387 7.1982421241
2 0.4521106812 12.3025574504
3 0.5439121318 14.8006019941
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.087995157884563
@@ 3 2 -459.900415015436408
@@ 3 3 -459.808613564822508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1115 %
Double Excitation Contribution (+/-): 0.2123 % / 0.6762 %
||T1||/||T2|| : 10.5618
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 | 80 | | 0.938432 |
| 1 3 | 2 2 | 81 | | 0.268493 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.027975 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.019094 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.025939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0632 %
Double Excitation Contribution (+/-): 0.2655 % / 0.6712 %
||T1||/||T2|| : 10.2835
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 | 80 | | -0.254398 |
| 1 3 | 2 2 | 81 | | 0.913321 |
| 1 3 | 3 2 | 82 | | -0.261464 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020680 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021171 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.025120 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.022428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1383 %
Double Excitation Contribution (+/-): 0.2318 % / 0.6299 %
||T1||/||T2|| : 10.7263
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 | 81 | | 0.249902 |
| 1 3 | 3 2 | 82 | | 0.954101 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023529 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018565
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6076618421 16.5353198559
2 0.6099449797 16.5974471895
3 0.6473504702 17.6153023639
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.744863854465962
@@ 4 2 -459.742580716896782
@@ 4 3 -459.705175226364929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3637 %
Double Excitation Contribution : 2.6363 %
||T1||/||T2|| : 6.0772
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 | 51 | | 0.691607 |
| 3 2 | 1 2 | 31 | | 0.691613 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044603 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.038449 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044603 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.038449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4911 %
Double Excitation Contribution : 2.5089 %
||T1||/||T2|| : 6.2336
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 | 51 | | -0.687510 |
| 3 2 | 1 2 | 31 | | 0.687511 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036041 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036041 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036040 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5914 %
Double Excitation Contribution : 2.4086 %
||T1||/||T2|| : 6.3654
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 | 52 | | -0.686863 |
| 3 2 | 2 2 | 32 | | 0.686834 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.031120 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031121 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031122 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031039
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5872395408 15.9796007692
2 0.6117796677 16.6473715907
3 0.6190792584 16.8460035577
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.765286155750630
@@ 4 2 -459.740746028853437
@@ 4 3 -459.733446438159774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3100 %
Double Excitation Contribution (+/-): 0.1797 % / 0.5103 %
||T1||/||T2|| : 11.9969
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 | 51 | | 0.688143 |
| 3 2 | 1 2 | 31 | | 0.688143 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016646 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1957 %
Double Excitation Contribution (+/-): 0.1838 % / 0.6205 %
||T1||/||T2|| : 11.1058
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 | 51 | | -0.694628 |
| 3 2 | 1 2 | 31 | | 0.694630 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021363 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3857 %
Double Excitation Contribution (+/-): 0.1548 % / 0.4595 %
||T1||/||T2|| : 12.7199
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 | 52 | | 0.684950 |
| 3 2 | 2 2 | 32 | | 0.684940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004338 |
| 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.003578 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004337 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005537 |
| 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.003579 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005538 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003484 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.004371 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.008249 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005696 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014436 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003139 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.004916 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.003905 |
| 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | -0.004221 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | (-) 4184 | -0.003230 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003305 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.003787 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006634 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.003383 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005697 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014437 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003305 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.003786 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003139 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006634 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003483 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.004918 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.003383 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.004371 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.008249 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.003904 |
| 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | 0.004222 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | (-) 9142 | -0.003230 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.003745 |
| 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004566 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003237 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004398 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003237 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.007892 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.003747 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.004012 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004333 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.007241 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.007890 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.004012 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.003843 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004334 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | (-) 8378 | 0.003581 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.004125 |
| 1 1 3 2 | 5 13 2 2 | 84 84 | (-) 8384 | -0.003404 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004398 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | (-) 8576 | 0.003581 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.004463 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.004125 |
| 1 1 3 2 | 15 21 1 2 | 73 92 | (+) 9173 | 0.004306 |
| 1 1 3 2 | 18 21 1 2 | 76 92 | (-) 9176 | 0.003404 |
| 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | 0.003605 |
| 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004566 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006608 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008492 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.003655 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.009975 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.006737 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.005627 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004661 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.004769 |
| 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003166 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005630 |
| 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003136 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.004673 |
| 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003219 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003772 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.003799 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | 0.007830 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005631 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.003593 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005845 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005155 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.004342 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | 0.004441 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | 0.004112 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.004616 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.005806 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.003877 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003662 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.003553 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.003471 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.005592 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.004405 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004947 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.010631 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.004257 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004028 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.006124 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.009483 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005153 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007467 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | 0.003521 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | -0.005716 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.003553 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.003801 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.004405 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004947 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006608 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008493 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.003655 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.009977 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.006738 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.003472 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | 0.007830 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005631 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.003592 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005844 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005155 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.004342 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | 0.004442 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | -0.004112 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.005592 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.005626 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004660 |
| 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003166 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005630 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.006124 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.009484 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005153 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007467 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | 0.003522 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | -0.005716 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003772 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.010630 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.004257 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004028 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.004616 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.004769 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.005806 |
| 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003219 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.003877 |
| 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003136 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.004673 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.003135
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3525256965939434
Iter. 1: Coupled cluster CCSD energy : -460.3655302374881444
Iter. 2: Coupled cluster CCSD energy : -460.3700813111939283
Iter. 3: Coupled cluster CCSD energy : -460.3700166672019805
Iter. 4: Coupled cluster CCSD energy : -460.3700273420991493
Iter. 5: Coupled cluster CCSD energy : -460.3700328415307013
Iter. 6: Coupled cluster CCSD energy : -460.3700328226846636
Iter. 7: Coupled cluster CCSD energy : -460.3700329706559842
Iter. 8: Coupled cluster CCSD energy : -460.3700329934453634
Iter. 9: Coupled cluster CCSD energy : -460.3700329766286359
Iter. 10: Coupled cluster CCSD energy : -460.3700329711754193
CCSD energy converged to within 0.10D-07 is -460.370032971175
Final 2-norm of the CC vector function: 2.56502176D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3525256966
Total CCSD energy: -460.3700329712
+--------------------------------------------+
! 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: 22660
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 0.4564108882 12.4195720371
2 0.6022496599 16.3880468849
3 0.6202887811 16.8789163439
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.913622082949871
@@ 1 2 -459.767783311310609
@@ 1 3 -459.749744190066792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6305 %
Double Excitation Contribution : 4.3695 %
||T1||/||T2|| : 4.6783
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 | 85 | | 0.943361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.046244 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.062556 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.056379 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.043022 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.044550 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.044550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5630 %
Double Excitation Contribution : 3.4370 %
||T1||/||T2|| : 5.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.688233 |
| 3 3 | 1 2 | 136 | | -0.688233 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.050940 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.050940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4085 %
Double Excitation Contribution : 4.5915 %
||T1||/||T2|| : 4.5584
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 | 86 | | -0.837758 |
| 1 1 | 3 5 | 87 | | 0.203165 |
| 2 2 | 2 2 | 117 | | -0.303773 |
| 3 3 | 2 2 | 137 | | -0.303773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.059516 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.049220 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.043972 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.043972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042856
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.3562603336 9.6943368174
2 0.5551090382 15.1052853160
3 0.5669251984 15.4268193911
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.013772637535794
@@ 1 2 -459.814923933008686
@@ 1 3 -459.803107772805788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1568 %
Double Excitation Contribution (+/-): 0.1707 % / 0.6725 %
||T1||/||T2|| : 10.8443
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 | 85 | | 0.902153 |
| 1 1 | 2 5 | 86 | | 0.342346 |
| 1 1 | 4 5 | 88 | | 0.216473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.024002 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019886 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2858 %
Double Excitation Contribution (+/-): 0.2310 % / 0.4831 %
||T1||/||T2|| : 11.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.665095 |
| 3 3 | 1 2 | 136 | | 0.665095 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0759 %
Double Excitation Contribution (+/-): 0.2033 % / 0.7209 %
||T1||/||T2|| : 10.3542
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 | 85 | | 0.306701 |
| 1 1 | 2 5 | 86 | | -0.747966 |
| 2 2 | 2 2 | 117 | | 0.343351 |
| 3 3 | 2 2 | 137 | | 0.343351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020050 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.020150 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.020150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019226
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2837018618 7.7199203639
2 0.4725019327 12.8574316317
3 0.5552647938 15.1095236414
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.086331109326295
@@ 2 2 -459.897531038436853
@@ 2 3 -459.814768177412247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9932 %
Double Excitation Contribution : 5.0068 %
||T1||/||T2|| : 4.3558
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 | 72 | | 0.934826 |
| 1 2 | 2 2 | 73 | | 0.215624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.054098 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.054892 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.088303 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.046974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194929
Printed all double excitations greater than 0.044752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5338 %
Double Excitation Contribution : 4.4662 %
||T1||/||T2|| : 4.6250
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 | 72 | | -0.216061 |
| 1 2 | 2 2 | 73 | | 0.921131 |
| 1 2 | 3 2 | 74 | | -0.204057 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.058493 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.070397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution : 4.1964 %
||T1||/||T2|| : 4.7781
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 | 73 | | 0.202688 |
| 1 2 | 3 2 | 74 | | 0.951603 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.041121 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.080924 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.052091 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.041018 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.041018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2618188423 7.1244531111
2 0.4497204101 12.2375148660
3 0.5402566517 14.7011313210
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.108214128881457
@@ 2 2 -459.920312561087542
@@ 2 3 -459.829776319488474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7873 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0270 %
||T1||/||T2|| : 9.0255
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 | 72 | | 0.933800 |
| 1 2 | 2 2 | 73 | | 0.276540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.028979 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.037596 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.022207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8507 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9161 %
||T1||/||T2|| : 9.2740
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 | 72 | | -0.261930 |
| 1 2 | 2 2 | 73 | | 0.906437 |
| 1 2 | 3 2 | 74 | | -0.273671 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.022311 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.028308 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.023303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.2151 % / 0.9236 %
||T1||/||T2|| : 9.3179
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 | 73 | | 0.261006 |
| 1 2 | 3 2 | 74 | | 0.949242 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.025321 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.029906 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.026852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.2837018618 7.7199203639
2 0.4725019327 12.8574316317
3 0.5552647938 15.1095236414
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.086331109326295
@@ 3 2 -459.897531038436853
@@ 3 3 -459.814768177412247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9932 %
Double Excitation Contribution : 5.0068 %
||T1||/||T2|| : 4.3558
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 | 80 | | 0.934826 |
| 1 3 | 2 2 | 81 | | 0.215624 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.054892 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.088303 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.046974 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.054098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194929
Printed all double excitations greater than 0.044752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5338 %
Double Excitation Contribution : 4.4662 %
||T1||/||T2|| : 4.6250
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 | 80 | | -0.216061 |
| 1 3 | 2 2 | 81 | | 0.921131 |
| 1 3 | 3 2 | 82 | | -0.204057 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.070397 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.058493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution : 4.1964 %
||T1||/||T2|| : 4.7781
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 | 81 | | 0.202688 |
| 1 3 | 3 2 | 82 | | 0.951603 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.041018 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.041121 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.041018 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.052091 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.080924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.2618188423 7.1244531111
2 0.4497204101 12.2375148660
3 0.5402566517 14.7011313210
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.108214128881514
@@ 3 2 -459.920312561087542
@@ 3 3 -459.829776319488474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7873 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0270 %
||T1||/||T2|| : 9.0255
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 | 80 | | 0.933800 |
| 1 3 | 2 2 | 81 | | 0.276540 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.037596 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.022207 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.028979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8507 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9161 %
||T1||/||T2|| : 9.2740
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 | 80 | | -0.261930 |
| 1 3 | 2 2 | 81 | | 0.906437 |
| 1 3 | 3 2 | 82 | | -0.273671 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.023303 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.022311 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.028308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.2151 % / 0.9236 %
||T1||/||T2|| : 9.3179
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 | 81 | | 0.261006 |
| 1 3 | 3 2 | 82 | | 0.949242 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.025321 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.026852 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.029906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.6022496601 16.3880468914
2 0.6040662153 16.4374778738
3 0.6398493546 17.4111866244
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.767783311070900
@@ 4 2 -459.765966755838349
@@ 4 3 -459.730183616578358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9568 %
Double Excitation Contribution : 4.0432 %
||T1||/||T2|| : 4.8716
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 | 51 | | 0.686069 |
| 3 2 | 1 2 | 31 | | 0.686069 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056363 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045197 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056362 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.045197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1338 %
Double Excitation Contribution : 3.8662 %
||T1||/||T2|| : 4.9865
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 | 51 | | -0.681639 |
| 3 2 | 1 2 | 31 | | 0.681639 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.042544 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.042544 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.042544 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.042544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196096
Printed all double excitations greater than 0.039325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0567 %
Double Excitation Contribution : 3.9433 %
||T1||/||T2|| : 4.9355
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 | 52 | | -0.680127 |
| 3 2 | 2 2 | 32 | | 0.680126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009822 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009822 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010940 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010940 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009680 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009680 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.012421 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.018174 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.039071 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.016488 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009202 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.039071 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009202 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.012193 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.017856 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.012193 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.017856 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010723 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.039071 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.012193 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009202 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.017856 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.012421 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010723 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.018174 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.039071 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.012193 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.016488 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009202 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.017856 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.027393 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.013751 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.014014 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.009674 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009141 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.027393 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.027393 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.013751 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.013751 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.014014 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.014014 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.027393 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.013751 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.014014 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.009674 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009141 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.009674 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.009674 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009141 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009141 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.026415 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.026415 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.011947 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.013369 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.011822 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.010797 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016341 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008180 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011190 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.009669 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011384 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009871 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012806 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.011581 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011297 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009669 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.010763 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011384 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.008402 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.015096 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008555 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008519 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016341 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | -0.008009 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.026415 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.009669 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011383 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.008615 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009871 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.013957 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.015365 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.028950 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.010797 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.010153 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008715 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016341 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010578 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.023132 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.017671 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013737 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016341 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.008615 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009871 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012806 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.013957 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.015365 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.026415 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.011947 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.013369 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009871 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.011581 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011297 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.009669 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.010763 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011384 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.011822 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.010797 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016341 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.023132 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.017671 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013737 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016341 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011190 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.028950 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.010797 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.010153 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008715 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016341 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010578 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.008402 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.015096 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008555 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008519 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008180 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016341 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | 0.008009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.007943
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5835060543 15.8780074326
2 0.6052459697 16.4695806233
3 0.6143747568 16.7179875573
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.786526916869036
@@ 4 2 -459.764787001466743
@@ 4 3 -459.755658214332925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0524 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7747 %
||T1||/||T2|| : 10.2242
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 | 51 | | 0.686134 |
| 3 2 | 1 2 | 31 | | 0.686134 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.019823 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.019823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.1831 % / 1.0055 %
||T1||/||T2|| : 9.1177
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 | 51 | | -0.692917 |
| 3 2 | 1 2 | 31 | | 0.692917 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026811 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0905 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7682 %
||T1||/||T2|| : 10.4378
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 | 52 | | 0.683331 |
| 3 2 | 2 2 | 32 | | 0.683331 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019708 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019074
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3700329711754193
Iter. 1: Coupled cluster CC3 energy : -460.3783462417781607
Iter. 2: Coupled cluster CC3 energy : -460.3787103398335603
Iter. 3: Coupled cluster CC3 energy : -460.3788453467170143
Iter. 4: Coupled cluster CC3 energy : -460.3788529118614861
Iter. 5: Coupled cluster CC3 energy : -460.3788504827094243
Iter. 6: Coupled cluster CC3 energy : -460.3788504739051746
CC3 energy converged to within 0.10D-07 is -460.378850473905
Final 2-norm of the CC vector function: 1.70348189D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3700329712
Total CC3 energy: -460.3788504739
+--------------------------------------------+
! 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: 22660
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= 0.620289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4537134758 12.3461717111
2 0.6002831327 16.3345349589
3 0.6184049004 16.8276533434
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.925136998108997
@@ 1 2 -459.778567341195469
@@ 1 3 -459.760445573456366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7452 %
Double Excitation Contribution : 5.2548 %
||T1||/||T2|| : 4.2462
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 | 85 | | 0.939503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050305 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.073302 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061866 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048194 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049001 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194674
Printed all double excitations greater than 0.045847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8748 %
Double Excitation Contribution : 4.1252 %
||T1||/||T2|| : 4.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686331 |
| 3 3 | 1 2 | 136 | | -0.686331 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.055326 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.055326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4523 %
Double Excitation Contribution : 5.5477 %
||T1||/||T2|| : 4.1262
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 | 86 | | -0.836190 |
| 1 1 | 3 5 | 87 | | 0.200139 |
| 2 2 | 2 2 | 117 | | -0.299647 |
| 3 3 | 2 2 | 137 | | -0.299647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.064668 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.060136 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.047654 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.047654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047107
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= 0.618405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453715 12.346217
2 0.600284 16.334567
3 0.618407 16.827705
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.760443681148786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7452 %
Double Excitation Contribution : 5.2548 %
||T1||/||T2|| : 4.2462
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 | 85 | | 0.939504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050305 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.073302 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061866 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048194 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.049001 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.049001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194674
Printed all double excitations greater than 0.045847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8748 %
Double Excitation Contribution : 4.1252 %
||T1||/||T2|| : 4.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686331 |
| 3 3 | 1 2 | 136 | | -0.686331 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.055326 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.055326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4523 %
Double Excitation Contribution : 5.5477 %
||T1||/||T2|| : 4.1262
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 | 86 | | -0.836191 |
| 1 1 | 3 5 | 87 | | 0.200139 |
| 2 2 | 2 2 | 117 | | -0.299648 |
| 3 3 | 2 2 | 137 | | -0.299648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.064668 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.060136 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.047654 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.047654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047107
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= 0.600284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453744 12.347005
2 0.600309 16.335242
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.778541347233784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7512 %
Double Excitation Contribution : 5.2488 %
||T1||/||T2|| : 4.2488
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 | 85 | | 0.939538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050276 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.073236 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061825 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048176 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048966 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8794 %
Double Excitation Contribution : 4.1206 %
||T1||/||T2|| : 4.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686347 |
| 3 3 | 1 2 | 136 | | -0.686347 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.055289 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.055289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040599
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453962 12.352935
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453962 12.352930
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.924888648050057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8046 %
Double Excitation Contribution : 5.1954 %
||T1||/||T2|| : 4.2717
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 | 85 | | 0.939824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.050058 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.072541 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061530 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.047912 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.048742 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.048742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194735
Printed all double excitations greater than 0.045587
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.566925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3559900151 9.6869810750
2 0.5543445096 15.0844814364
3 0.5659853512 15.4012448482
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.022860458832668
@@ 1 2 -459.824505964270543
@@ 1 3 -459.812865122725441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.1994 % / 0.7833 %
||T1||/||T2|| : 10.0379
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 | 85 | | 0.902219 |
| 1 1 | 2 5 | 86 | | 0.340839 |
| 1 1 | 4 5 | 88 | | 0.215917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026283 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021691 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.2716 % / 0.5597 %
||T1||/||T2|| : 10.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.663709 |
| 3 3 | 1 2 | 136 | | 0.663709 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9124 %
Double Excitation Contribution (+/-): 0.2452 % / 0.8424 %
||T1||/||T2|| : 9.5367
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 | 85 | | 0.306663 |
| 1 1 | 2 5 | 86 | | -0.755531 |
| 2 2 | 2 2 | 117 | | 0.330007 |
| 3 3 | 2 2 | 137 | | 0.330007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022632 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021784 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020857
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= 0.565985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355990 9.686977
2 0.554345 15.084482
3 0.565985 15.401243
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.812865195181246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.1994 % / 0.7833 %
||T1||/||T2|| : 10.0379
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 | 85 | | 0.902219 |
| 1 1 | 2 5 | 86 | | 0.340839 |
| 1 1 | 4 5 | 88 | | 0.215917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026283 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021691 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.2716 % / 0.5597 %
||T1||/||T2|| : 10.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.663709 |
| 3 3 | 1 2 | 136 | | 0.663709 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9124 %
Double Excitation Contribution (+/-): 0.2452 % / 0.8424 %
||T1||/||T2|| : 9.5367
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 | 85 | | 0.306662 |
| 1 1 | 2 5 | 86 | | -0.755532 |
| 2 2 | 2 2 | 117 | | 0.330008 |
| 3 3 | 2 2 | 137 | | 0.330008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022632 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.021784 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.021784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020857
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= 0.554345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355988 9.686922
2 0.554345 15.084486
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.824505788374097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0173 %
Double Excitation Contribution (+/-): 0.1994 % / 0.7833 %
||T1||/||T2|| : 10.0379
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 | 85 | | 0.902219 |
| 1 1 | 2 5 | 86 | | 0.340838 |
| 1 1 | 4 5 | 88 | | 0.215917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026283 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021691 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.2716 % / 0.5597 %
||T1||/||T2|| : 10.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.663709 |
| 3 3 | 1 2 | 136 | | 0.663709 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.030288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356145 9.691198
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356145 9.691198
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 -460.022705484447386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0274 %
Double Excitation Contribution (+/-): 0.1973 % / 0.7753 %
||T1||/||T2|| : 10.0906
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 | 85 | | 0.902268 |
| 1 1 | 2 5 | 86 | | 0.340836 |
| 1 1 | 4 5 | 88 | | 0.215928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.026123 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.021576 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.021576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019724
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.555265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802959825 7.6272416721
2 0.4703766510 12.7995997734
3 0.5528976149 15.0451094284
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.098554491411676
@@ 2 2 -459.908473822918836
@@ 2 3 -459.825952858983271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9149 %
Double Excitation Contribution : 6.0851 %
||T1||/||T2|| : 3.9286
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 | 72 | | 0.928463 |
| 1 2 | 2 2 | 73 | | 0.218152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.060459 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059726 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.106120 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.053069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5982 %
Double Excitation Contribution : 5.4018 %
||T1||/||T2|| : 4.1848
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 | 72 | | -0.216744 |
| 1 2 | 2 2 | 73 | | 0.916381 |
| 1 2 | 3 2 | 74 | | -0.203169 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071590 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.079152 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.048729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9880 %
Double Excitation Contribution : 5.0120 %
||T1||/||T2|| : 4.3534
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 | 73 | | 0.204056 |
| 1 2 | 3 2 | 74 | | 0.947140 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.055313 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088493 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044775
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= 0.552898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280299 7.627320
2 0.470377 12.799619
3 0.552899 15.045152
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.825951281701350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9149 %
Double Excitation Contribution : 6.0851 %
||T1||/||T2|| : 3.9286
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 | 72 | | 0.928465 |
| 1 2 | 2 2 | 73 | | 0.218144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.060460 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059726 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.106120 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.053069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5982 %
Double Excitation Contribution : 5.4018 %
||T1||/||T2|| : 4.1848
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 | 72 | | -0.216733 |
| 1 2 | 2 2 | 73 | | 0.916384 |
| 1 2 | 3 2 | 74 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071591 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.079152 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.048729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9880 %
Double Excitation Contribution : 5.0120 %
||T1||/||T2|| : 4.3534
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 | 73 | | 0.204047 |
| 1 2 | 3 2 | 74 | | 0.947142 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.055313 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.088493 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.059050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044775
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= 0.470377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280438 7.631097
2 0.470461 12.801903
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.908389187220791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9524 %
Double Excitation Contribution : 6.0476 %
||T1||/||T2|| : 3.9415
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 | 72 | | 0.928715 |
| 1 2 | 2 2 | 73 | | 0.217965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.060181 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059591 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.105465 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.052896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6323 %
Double Excitation Contribution : 5.3677 %
||T1||/||T2|| : 4.1988
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 | 72 | | -0.216619 |
| 1 2 | 2 2 | 73 | | 0.916594 |
| 1 2 | 3 2 | 74 | | -0.203169 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.071098 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.078817 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.048460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194558
Printed all double excitations greater than 0.046337
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280740 7.639335
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280740 7.639326
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.098110395559331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0269 %
Double Excitation Contribution : 5.9731 %
||T1||/||T2|| : 3.9676
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 | 72 | | 0.929199 |
| 1 2 | 2 2 | 73 | | 0.217644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.059654 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.059318 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | 0.104161 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | 10383 | 0.052537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048880
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.540257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595969102 7.0639912618
2 0.4483349439 12.1998144138
3 0.5382918598 14.6476666134
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.119253563754796
@@ 2 2 -459.930515529984461
@@ 2 3 -459.840558614130600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5310 %
Double Excitation Contribution (+/-): 0.2250 % / 1.2440 %
||T1||/||T2|| : 8.1899
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 | 72 | | 0.932145 |
| 1 2 | 2 2 | 73 | | 0.277325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032771 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.045326 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.025044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5783 %
Double Excitation Contribution (+/-): 0.3049 % / 1.1168 %
||T1||/||T2|| : 8.3269
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 | 72 | | -0.261744 |
| 1 2 | 2 2 | 73 | | 0.905959 |
| 1 2 | 3 2 | 74 | | -0.271713 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.028053 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034273 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.026121 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.024613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.2659 % / 1.1478 %
||T1||/||T2|| : 8.3509
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 | 73 | | 0.261049 |
| 1 2 | 3 2 | 74 | | 0.947891 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.036096 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.033051 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023780
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= 0.538292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259596 7.063976
2 0.448333 12.199760
3 0.538291 14.647645
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.840559399239851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5310 %
Double Excitation Contribution (+/-): 0.2250 % / 1.2440 %
||T1||/||T2|| : 8.1899
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 | 72 | | 0.932147 |
| 1 2 | 2 2 | 73 | | 0.277317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032771 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.045326 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.025044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5783 %
Double Excitation Contribution (+/-): 0.3049 % / 1.1168 %
||T1||/||T2|| : 8.3269
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 | 72 | | -0.261733 |
| 1 2 | 2 2 | 73 | | 0.905964 |
| 1 2 | 3 2 | 74 | | -0.271706 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.028053 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034273 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.026122 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.024613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.2659 % / 1.1478 %
||T1||/||T2|| : 8.3509
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 | 73 | | 0.261039 |
| 1 2 | 3 2 | 74 | | 0.947894 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.036096 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.033051 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023780
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= 0.448333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259715 7.067215
2 0.448400 12.201594
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.930450119276713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5406 %
Double Excitation Contribution (+/-): 0.2234 % / 1.2360 %
||T1||/||T2|| : 8.2172
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 | 72 | | 0.932254 |
| 1 2 | 2 2 | 73 | | 0.277166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032601 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.045028 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.024962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5893 %
Double Excitation Contribution (+/-): 0.3018 % / 1.1089 %
||T1||/||T2|| : 8.3598
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 | 72 | | -0.261634 |
| 1 2 | 2 2 | 73 | | 0.906066 |
| 1 2 | 3 2 | 74 | | -0.271669 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.027810 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.034044 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.026009 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.024474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023755
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259952 7.073656
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259952 7.073656
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 -460.118898385764226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5587 %
Double Excitation Contribution (+/-): 0.2207 % / 1.2206 %
||T1||/||T2|| : 8.2692
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 | 72 | | 0.932435 |
| 1 2 | 2 2 | 73 | | 0.276920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032302 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.044423 |
| 1 1 2 1 | 12 20 2 5 | 83 104 | (-) 10383 | -0.024790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024011
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.555265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802959825 7.6272416721
2 0.4703766510 12.7995997734
3 0.5528976149 15.0451094284
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.098554491411733
@@ 3 2 -459.908473822918836
@@ 3 3 -459.825952858983271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9149 %
Double Excitation Contribution : 6.0851 %
||T1||/||T2|| : 3.9286
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 | 80 | | 0.928463 |
| 1 3 | 2 2 | 81 | | 0.218152 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059726 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.106120 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.053069 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.060459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5982 %
Double Excitation Contribution : 5.4018 %
||T1||/||T2|| : 4.1848
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 | 80 | | -0.216744 |
| 1 3 | 2 2 | 81 | | 0.916381 |
| 1 3 | 3 2 | 82 | | -0.203169 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.048729 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.079152 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9880 %
Double Excitation Contribution : 5.0120 %
||T1||/||T2|| : 4.3534
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 | 81 | | 0.204056 |
| 1 3 | 3 2 | 82 | | 0.947140 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.055313 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059050 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044775
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= 0.552898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280299 7.627320
2 0.470377 12.799619
3 0.552899 15.045152
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.825951281701350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9149 %
Double Excitation Contribution : 6.0851 %
||T1||/||T2|| : 3.9286
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 | 80 | | 0.928465 |
| 1 3 | 2 2 | 81 | | 0.218144 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059726 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.106120 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.053069 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.060460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5982 %
Double Excitation Contribution : 5.4018 %
||T1||/||T2|| : 4.1848
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 | 80 | | -0.216733 |
| 1 3 | 2 2 | 81 | | 0.916384 |
| 1 3 | 3 2 | 82 | | -0.203166 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.048729 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.079152 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9880 %
Double Excitation Contribution : 5.0120 %
||T1||/||T2|| : 4.3534
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 | 81 | | 0.204047 |
| 1 3 | 3 2 | 82 | | 0.947142 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.055313 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.059050 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.088493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044775
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= 0.470377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280438 7.631097
2 0.470461 12.801903
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.908389187220791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9524 %
Double Excitation Contribution : 6.0476 %
||T1||/||T2|| : 3.9415
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 | 80 | | 0.928715 |
| 1 3 | 2 2 | 81 | | 0.217965 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059591 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.105465 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.052896 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.060181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6323 %
Double Excitation Contribution : 5.3677 %
||T1||/||T2|| : 4.1988
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 | 80 | | -0.216619 |
| 1 3 | 2 2 | 81 | | 0.916594 |
| 1 3 | 3 2 | 82 | | -0.203169 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.048460 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.078817 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.071098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194558
Printed all double excitations greater than 0.046337
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280740 7.639335
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280740 7.639326
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.098110395559331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0269 %
Double Excitation Contribution : 5.9731 %
||T1||/||T2|| : 3.9676
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 | 80 | | 0.929199 |
| 1 3 | 2 2 | 81 | | 0.217644 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.059318 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | 0.104161 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | 11543 | 0.052537 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.059654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048880
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.540257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595969102 7.0639912618
2 0.4483349439 12.1998144138
3 0.5382918598 14.6476666134
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.119253563754853
@@ 3 2 -459.930515529984461
@@ 3 3 -459.840558614130600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5310 %
Double Excitation Contribution (+/-): 0.2250 % / 1.2440 %
||T1||/||T2|| : 8.1899
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 | 80 | | 0.932145 |
| 1 3 | 2 2 | 81 | | 0.277325 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.045326 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.025044 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5783 %
Double Excitation Contribution (+/-): 0.3049 % / 1.1168 %
||T1||/||T2|| : 8.3269
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 | 80 | | -0.261744 |
| 1 3 | 2 2 | 81 | | 0.905959 |
| 1 3 | 3 2 | 82 | | -0.271713 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.024613 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.026121 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.028053 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.2659 % / 1.1478 %
||T1||/||T2|| : 8.3509
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 | 81 | | 0.261049 |
| 1 3 | 3 2 | 82 | | 0.947891 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.036096 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030384 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.033051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023780
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= 0.538292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259596 7.063976
2 0.448333 12.199760
3 0.538291 14.647645
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.840559399239851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5310 %
Double Excitation Contribution (+/-): 0.2250 % / 1.2440 %
||T1||/||T2|| : 8.1899
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 | 80 | | 0.932147 |
| 1 3 | 2 2 | 81 | | 0.277317 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.045326 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.025044 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5783 %
Double Excitation Contribution (+/-): 0.3049 % / 1.1168 %
||T1||/||T2|| : 8.3269
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 | 80 | | -0.261733 |
| 1 3 | 2 2 | 81 | | 0.905964 |
| 1 3 | 3 2 | 82 | | -0.271706 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.024613 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.026122 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.028053 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5863 %
Double Excitation Contribution (+/-): 0.2659 % / 1.1478 %
||T1||/||T2|| : 8.3509
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 | 81 | | 0.261039 |
| 1 3 | 3 2 | 82 | | 0.947894 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.036096 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.030384 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.033051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023780
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= 0.448333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259715 7.067215
2 0.448400 12.201594
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.930450119276713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5406 %
Double Excitation Contribution (+/-): 0.2234 % / 1.2360 %
||T1||/||T2|| : 8.2172
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 | 80 | | 0.932254 |
| 1 3 | 2 2 | 81 | | 0.277166 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.045028 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.024962 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5893 %
Double Excitation Contribution (+/-): 0.3018 % / 1.1089 %
||T1||/||T2|| : 8.3598
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 | 80 | | -0.261634 |
| 1 3 | 2 2 | 81 | | 0.906066 |
| 1 3 | 3 2 | 82 | | -0.271669 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.024474 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.026009 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.027810 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.034044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023755
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259952 7.073656
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259952 7.073656
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 -460.118898385764226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5587 %
Double Excitation Contribution (+/-): 0.2207 % / 1.2206 %
||T1||/||T2|| : 8.2692
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 | 80 | | 0.932435 |
| 1 3 | 2 2 | 81 | | 0.276920 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.044423 |
| 3 2 1 2 | 3 1 5 2 | 43 116 | (-) 11543 | -0.024790 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024011
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.639849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6002596062 16.3338947698
2 0.6022490679 16.3880307776
3 0.6389205528 17.3859126427
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.778590867714854
@@ 4 2 -459.776601405971689
@@ 4 3 -459.739929921074520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1306 %
Double Excitation Contribution : 4.8694 %
||T1||/||T2|| : 4.4200
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 | 51 | | 0.683665 |
| 3 2 | 1 2 | 31 | | 0.683665 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059855 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050441 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059855 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4695 %
Double Excitation Contribution : 4.5305 %
||T1||/||T2|| : 4.5905
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 | 51 | | -0.679997 |
| 3 2 | 1 2 | 31 | | 0.679997 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.047632 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047632 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.047632 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution : 4.5213 %
||T1||/||T2|| : 4.5954
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 | 52 | | -0.678617 |
| 3 2 | 2 2 | 32 | | 0.678617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009888 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009888 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011220 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011220 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009713 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009713 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.013748 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.019789 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041164 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.016967 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009376 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041164 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009376 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.013106 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018137 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.013106 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018137 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010885 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041164 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.013106 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009376 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018137 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.013748 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010885 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.019789 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041164 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.013106 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.016967 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009376 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018137 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.032757 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.016122 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.015893 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010174 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009418 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.032757 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.032757 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.016122 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.016122 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.015893 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.015893 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.032757 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.016122 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.015893 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010174 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009418 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010174 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010174 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009418 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009418 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.027973 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.027973 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.012460 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.017108 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013711 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012671 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016426 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008977 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011355 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010409 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011490 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010921 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012816 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014095 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012962 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010409 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011284 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011490 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009293 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.016600 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008663 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008687 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016426 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.027973 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010409 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011490 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009442 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010921 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015156 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.016643 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.031547 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012671 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011336 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008952 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016426 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010687 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.025519 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.019197 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014793 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016426 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009442 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010921 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012816 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015156 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.016643 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.027973 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.012460 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.017108 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010921 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014095 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012962 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010409 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011284 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011490 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013711 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012671 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016426 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.025519 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.019197 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014793 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016426 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011355 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.031547 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012671 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011336 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008952 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016426 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010687 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009293 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.016600 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008663 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008687 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008977 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.008505
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= 0.638921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600260 16.333917
2 0.602250 16.388047
3 0.638921 17.385930
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.739929268437209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1306 %
Double Excitation Contribution : 4.8694 %
||T1||/||T2|| : 4.4200
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 | 51 | | 0.683665 |
| 3 2 | 1 2 | 31 | | 0.683665 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059855 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050441 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059855 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4695 %
Double Excitation Contribution : 4.5305 %
||T1||/||T2|| : 4.5905
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 | 51 | | -0.679997 |
| 3 2 | 1 2 | 31 | | 0.679997 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.047632 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047632 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.047632 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195417
Printed all double excitations greater than 0.042570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution : 4.5213 %
||T1||/||T2|| : 4.5954
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 | 52 | | -0.678617 |
| 3 2 | 2 2 | 32 | | 0.678617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009888 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009888 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011220 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011220 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.009713 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.009713 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.013748 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.019789 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.041164 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.016967 |
| 1 2 3 1 | 3 2 2 4 | 82 32 | 3182 | -0.009376 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.041164 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009376 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.013106 |
| 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | -0.018137 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.013106 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018137 |
| 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010885 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.041164 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.013106 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009376 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018137 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.013748 |
| 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010885 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.019789 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.041164 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.013106 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.016967 |
| 3 1 1 2 | 2 19 4 2 | 32 90 | 8932 | -0.009376 |
| 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | -0.018137 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.032757 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.016122 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.015893 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.010174 |
| 1 1 3 2 | 1 5 2 1 | 80 55 | 5480 | -0.009418 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.032757 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.032757 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | -0.016122 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.016122 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.015893 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.015893 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.032757 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | -0.016122 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.015893 |
| 1 1 3 2 | 20 13 1 2 | 78 84 | 8378 | 0.010174 |
| 1 1 3 2 | 1 13 2 2 | 80 84 | 8380 | -0.009418 |
| 1 1 3 2 | 18 15 1 2 | 76 86 | 8576 | 0.010174 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.010174 |
| 1 1 3 2 | 18 17 1 2 | 76 88 | 8776 | -0.009418 |
| 1 1 3 2 | 18 17 2 2 | 97 88 | 8797 | 0.009418 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.027973 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.027973 |
| 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.012460 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.017108 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.013711 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.012671 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.016426 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.008977 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011355 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010409 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011490 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010921 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.012816 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014095 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012962 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010409 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | -0.011284 |
| 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | -0.011490 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.009293 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.016600 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.008663 |
| 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008687 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.016426 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.027973 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010409 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011490 |
| 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.009442 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010921 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.015156 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.016643 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.031547 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.012671 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011336 |
| 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008952 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.016426 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010687 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.025519 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.019197 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014793 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.016426 |
| 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.009442 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010921 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.012816 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.015156 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.016643 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.027973 |
| 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.012460 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.017108 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010921 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014095 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.012962 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010409 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | 0.011284 |
| 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | -0.011490 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.013711 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.012671 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.016426 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.025519 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.019197 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014793 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.016426 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011355 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.031547 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.012671 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011336 |
| 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008952 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.016426 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010687 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.009293 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.016600 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.008663 |
| 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008687 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.008977 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.016426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.008505
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= 0.602250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600305 16.335131
2 0.602288 16.389077
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.776562957089936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1460 %
Double Excitation Contribution : 4.8540 %
||T1||/||T2|| : 4.4274
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 | 51 | | 0.683721 |
| 3 2 | 1 2 | 31 | | 0.683721 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059801 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050374 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059801 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4777 %
Double Excitation Contribution : 4.5223 %
||T1||/||T2|| : 4.5949
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 | 51 | | -0.680027 |
| 3 2 | 1 2 | 31 | | 0.680027 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.047568 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047568 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.047568 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042531
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600307 16.335177
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.778543750971949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1460 %
Double Excitation Contribution : 4.8540 %
||T1||/||T2|| : 4.4274
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 | 51 | | 0.683721 |
| 3 2 | 1 2 | 31 | | 0.683721 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.059801 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.050374 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.059801 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.050374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044064
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.614375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5820785314 15.8391625577
2 0.6035826201 16.4243185775
3 0.6138522766 16.7037701475
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.796771942527187
@@ 4 2 -459.775267853822754
@@ 4 3 -459.764998197276327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8834 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9129 %
||T1||/||T2|| : 9.4104
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 | 51 | | 0.687374 |
| 3 2 | 1 2 | 31 | | 0.687374 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022418 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4720 %
Double Excitation Contribution (+/-): 0.2263 % / 1.3018 %
||T1||/||T2|| : 8.0277
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 | 51 | | -0.692693 |
| 3 2 | 1 2 | 31 | | 0.692693 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.026236 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028770 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9398 %
Double Excitation Contribution (+/-): 0.1674 % / 0.8928 %
||T1||/||T2|| : 9.6604
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 | 52 | | 0.683614 |
| 3 2 | 2 2 | 32 | | 0.683614 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020807 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020593
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= 0.613852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582079 15.839162
2 0.603583 16.424316
3 0.613852 16.703771
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.764998157404534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8834 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9129 %
||T1||/||T2|| : 9.4104
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 | 51 | | 0.687374 |
| 3 2 | 1 2 | 31 | | 0.687374 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022418 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4720 %
Double Excitation Contribution (+/-): 0.2263 % / 1.3018 %
||T1||/||T2|| : 8.0277
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 | 51 | | -0.692693 |
| 3 2 | 1 2 | 31 | | 0.692693 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.026236 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028770 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9398 %
Double Excitation Contribution (+/-): 0.1674 % / 0.8928 %
||T1||/||T2|| : 9.6604
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 | 52 | | 0.683614 |
| 3 2 | 2 2 | 32 | | 0.683614 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020807 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020593
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= 0.603583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582078 15.839146
2 0.603581 16.424269
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.775269674317428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8834 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9129 %
||T1||/||T2|| : 9.4104
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 | 51 | | 0.687374 |
| 3 2 | 1 2 | 31 | | 0.687374 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022418 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4720 %
Double Excitation Contribution (+/-): 0.2263 % / 1.3018 %
||T1||/||T2|| : 8.0277
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 | 51 | | -0.692693 |
| 3 2 | 1 2 | 31 | | 0.692693 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.026236 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028770 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582108 15.839958
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.796742717158963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8851 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9115 %
||T1||/||T2|| : 9.4179
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 | 51 | | 0.687381 |
| 3 2 | 1 2 | 31 | | 0.687381 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022395 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021117
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1052509305
Total MP2 energy: -460.3516095116
Total CC2 energy: -460.3525256966
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4596296 | 12.50716 | 100877.036 | 97.03 |
| ^1A1 | 2 | 0.6076618 | 16.53532 | 133366.341 | 97.77 |
| ^1A1 | 3 | 0.6259467 | 17.03288 | 137379.416 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3591119 | 9.77193 | 78815.954 | 99.39 |
| ^3A1 | 2 | 0.5573742 | 15.16692 | 122329.491 | 99.48 |
| ^3A1 | 3 | 0.5699836 | 15.51004 | 125096.929 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2878261 | 7.83215 | 63170.529 | 96.70 |
| ^1B1 | 2 | 0.4759774 | 12.95200 | 104464.961 | 96.75 |
| ^1B1 | 3 | 0.5599643 | 15.23740 | 122897.965 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2645305 | 7.19824 | 58057.742 | 99.11 |
| ^3B1 | 2 | 0.4521107 | 12.30256 | 99226.824 | 99.06 |
| ^3B1 | 3 | 0.5439121 | 14.80060 | 119374.914 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2878261 | 7.83215 | 63170.529 | 96.70 |
| ^1B2 | 2 | 0.4759774 | 12.95200 | 104464.961 | 96.75 |
| ^1B2 | 3 | 0.5599643 | 15.23740 | 122897.965 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2645305 | 7.19824 | 58057.742 | 99.11 |
| ^3B2 | 2 | 0.4521107 | 12.30256 | 99226.824 | 99.06 |
| ^3B2 | 3 | 0.5439121 | 14.80060 | 119374.914 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6076618 | 16.53532 | 133366.358 | 97.36 |
| ^1A2 | 2 | 0.6099450 | 16.59745 | 133867.448 | 97.49 |
| ^1A2 | 3 | 0.6473505 | 17.61530 | 142077.005 | 97.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5872395 | 15.97960 | 128884.181 | 99.31 |
| ^3A2 | 2 | 0.6117797 | 16.64737 | 134270.116 | 99.20 |
| ^3A2 | 3 | 0.6190793 | 16.84600 | 135872.191 | 99.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8928960985
2 ^1A1 -459.7448639299
3 ^1A1 -459.7265790166
1 ^3A1 -459.9934137824
2 ^3A1 -459.7951515180
3 ^3A1 -459.7825421424
1 ^1B1 -460.0646995840
2 ^1B1 -459.8765483099
3 ^1B1 -459.7925613618
1 ^3B1 -460.0879951579
2 ^3B1 -459.9004150154
3 ^3B1 -459.8086135648
1 ^1B2 -460.0646995840
2 ^1B2 -459.8765483099
3 ^1B2 -459.7925613618
1 ^3B2 -460.0879951579
2 ^3B2 -459.9004150154
3 ^3B2 -459.8086135648
1 ^1A2 -459.7448638545
2 ^1A2 -459.7425807169
3 ^1A2 -459.7051752264
1 ^3A2 -459.7652861558
2 ^3A2 -459.7407460289
3 ^3A2 -459.7334464382
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3525256966
Total CCSD energy: -460.3700329712
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4564109 | 12.41957 | 100170.611 | 95.63 |
| ^1A1 | 2 | 0.6022497 | 16.38805 | 132178.521 | 96.56 |
| ^1A1 | 3 | 0.6202888 | 16.87892 | 136137.650 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3562603 | 9.69434 | 78190.105 | 99.16 |
| ^3A1 | 2 | 0.5551090 | 15.10529 | 121832.350 | 99.29 |
| ^3A1 | 3 | 0.5669252 | 15.42682 | 124425.698 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2837019 | 7.71992 | 62265.361 | 94.99 |
| ^1B1 | 2 | 0.4725019 | 12.85743 | 103702.187 | 95.53 |
| ^1B1 | 3 | 0.5552648 | 15.10952 | 121866.535 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2618188 | 7.12445 | 57462.593 | 98.79 |
| ^3B1 | 2 | 0.4497204 | 12.23751 | 98702.220 | 98.85 |
| ^3B1 | 3 | 0.5402567 | 14.70113 | 118572.628 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2837019 | 7.71992 | 62265.361 | 94.99 |
| ^1B2 | 2 | 0.4725019 | 12.85743 | 103702.187 | 95.53 |
| ^1B2 | 3 | 0.5552648 | 15.10952 | 121866.535 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2618188 | 7.12445 | 57462.593 | 98.79 |
| ^3B2 | 2 | 0.4497204 | 12.23751 | 98702.220 | 98.85 |
| ^3B2 | 3 | 0.5402567 | 14.70113 | 118572.628 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6022497 | 16.38805 | 132178.521 | 95.96 |
| ^1A2 | 2 | 0.6040662 | 16.43748 | 132577.209 | 96.13 |
| ^1A2 | 3 | 0.6398494 | 17.41119 | 140430.700 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5835061 | 15.87801 | 128064.775 | 99.05 |
| ^3A2 | 2 | 0.6052460 | 16.46958 | 132836.135 | 98.81 |
| ^3A2 | 3 | 0.6143748 | 16.71799 | 134839.672 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9136220829
2 ^1A1 -459.7677833113
3 ^1A1 -459.7497441901
1 ^3A1 -460.0137726375
2 ^3A1 -459.8149239330
3 ^3A1 -459.8031077728
1 ^1B1 -460.0863311093
2 ^1B1 -459.8975310384
3 ^1B1 -459.8147681774
1 ^3B1 -460.1082141289
2 ^3B1 -459.9203125611
3 ^3B1 -459.8297763195
1 ^1B2 -460.0863311093
2 ^1B2 -459.8975310384
3 ^1B2 -459.8147681774
1 ^3B2 -460.1082141289
2 ^3B2 -459.9203125611
3 ^3B2 -459.8297763195
1 ^1A2 -459.7677833111
2 ^1A2 -459.7659667558
3 ^1A2 -459.7301836166
1 ^3A2 -459.7865269169
2 ^3A2 -459.7647870015
3 ^3A2 -459.7556582143
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3700329712
Total CC3 energy: -460.3788504739
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4539618 | 12.35293 | 99633.103 | 94.80 |
| ^1A1 | 2 | 0.6003091 | 16.33524 | 131752.623 | 95.88 |
| ^1A1 | 3 | 0.6184068 | 16.82770 | 135724.602 | 94.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3561450 | 9.69120 | 78164.790 | 99.03 |
| ^3A1 | 2 | 0.5543447 | 15.08449 | 121664.594 | 99.17 |
| ^3A1 | 3 | 0.5659853 | 15.40124 | 124219.409 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2807401 | 7.63933 | 61615.325 | 94.03 |
| ^1B1 | 2 | 0.4704613 | 12.80190 | 103254.317 | 94.63 |
| ^1B1 | 3 | 0.5528992 | 15.04515 | 121347.345 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2599521 | 7.07366 | 57052.888 | 98.56 |
| ^3B1 | 2 | 0.4484004 | 12.20159 | 98412.502 | 98.59 |
| ^3B1 | 3 | 0.5382911 | 14.64765 | 118141.234 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2807401 | 7.63933 | 61615.325 | 94.03 |
| ^1B2 | 2 | 0.4704613 | 12.80190 | 103254.317 | 94.63 |
| ^1B2 | 3 | 0.5528992 | 15.04515 | 121347.345 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2599521 | 7.07366 | 57052.888 | 98.56 |
| ^3B2 | 2 | 0.4484004 | 12.20159 | 98412.502 | 98.59 |
| ^3B2 | 3 | 0.5382911 | 14.64765 | 118141.234 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6003067 | 16.33518 | 131752.096 | 95.15 |
| ^1A2 | 2 | 0.6022875 | 16.38908 | 132186.830 | 95.48 |
| ^1A2 | 3 | 0.6389212 | 17.38593 | 140226.995 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5821078 | 15.83996 | 127757.884 | 98.89 |
| ^3A2 | 2 | 0.6035808 | 16.42427 | 132470.672 | 98.47 |
| ^3A2 | 3 | 0.6138523 | 16.70377 | 134725.010 | 98.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9248886481
2 ^1A1 -459.7785413472
3 ^1A1 -459.7604436811
1 ^3A1 -460.0227054844
2 ^3A1 -459.8245057884
3 ^3A1 -459.8128651952
1 ^1B1 -460.0981103956
2 ^1B1 -459.9083891872
3 ^1B1 -459.8259512817
1 ^3B1 -460.1188983858
2 ^3B1 -459.9304501193
3 ^3B1 -459.8405593992
1 ^1B2 -460.0981103956
2 ^1B2 -459.9083891872
3 ^1B2 -459.8259512817
1 ^3B2 -460.1188983858
2 ^3B2 -459.9304501193
3 ^3B2 -459.8405593992
1 ^1A2 -459.7785437510
2 ^1A2 -459.7765629571
3 ^1A2 -459.7399292684
1 ^3A2 -459.7967427172
2 ^3A2 -459.7752696743
3 ^3A2 -459.7649981574
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4325.565 1095.988
Date and time (Linux) : Thu Jan 16 09:58:43 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 12 minutes 6 seconds
Total wall time used in DALTON: 18 minutes 16 seconds
Date and time (Linux) : Thu Jan 16 09:58:43 2020
Host name : nazare094.cluster
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