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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:38:33 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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: 0.29 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 08:38:33 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.115 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 08:38:33 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 08:38:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8523
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5750
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0420
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0400
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0400
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.3098356028124272
Iter. 1: Coupled cluster CC2 energy : -460.3098136268515645
Iter. 2: Coupled cluster CC2 energy : -460.3104101899823490
Iter. 3: Coupled cluster CC2 energy : -460.3104700046889661
Iter. 4: Coupled cluster CC2 energy : -460.3104652912257961
Iter. 5: Coupled cluster CC2 energy : -460.3104648521793365
Iter. 6: Coupled cluster CC2 energy : -460.3104649967472710
Iter. 7: Coupled cluster CC2 energy : -460.3104649676611757
Iter. 8: Coupled cluster CC2 energy : -460.3104649665080501
CC2 energy converged to within 0.10D-07 is -460.310464966508
Final 2-norm of the CC vector function: 7.55579417D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052509305
Total MP2 energy: -460.3098356028
Total CC2 energy: -460.3104649665
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4601503929 12.5213291369
2 0.6081410512 16.5483597982
3 0.6266508779 17.0520378048
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.850314573560240
@@ 1 2 -459.702323915303225
@@ 1 3 -459.683814088580391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0469 %
Double Excitation Contribution : 2.9531 %
||T1||/||T2|| : 5.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.953641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.041264 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.047571 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.047582 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.041382 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.035226 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.041382 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.035226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7850 %
Double Excitation Contribution : 2.2150 %
||T1||/||T2|| : 6.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.693114 |
| 3 3 | 1 1 | 53 | | 0.693114 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041624 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0592 %
Double Excitation Contribution : 2.9408 %
||T1||/||T2|| : 5.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.848722 |
| 1 1 | 3 2 | 24 | | 0.200015 |
| 2 2 | 2 1 | 44 | | -0.303926 |
| 3 3 | 2 1 | 54 | | -0.303926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.048074 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.039226 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.039226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034298
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3594055042 9.7799212616
2 0.5574589775 15.1692304184
3 0.5705162392 15.5245365841
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.951059462320984
@@ 1 2 -459.753005988994005
@@ 1 3 -459.739948727263425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.1657 % / 0.4381 %
||T1||/||T2|| : 12.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.904323 |
| 1 1 | 2 2 | 23 | | 0.340072 |
| 1 1 | 4 2 | 25 | | 0.214631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.019681 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017619 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4864 %
Double Excitation Contribution (+/-): 0.1945 % / 0.3191 %
||T1||/||T2|| : 13.9179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.672543 |
| 3 3 | 1 1 | 53 | | 0.672543 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.023927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3156 %
Double Excitation Contribution (+/-): 0.1985 % / 0.4859 %
||T1||/||T2|| : 12.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.307320 |
| 1 1 | 2 2 | 23 | | -0.753674 |
| 2 2 | 2 1 | 44 | | 0.352613 |
| 3 3 | 2 1 | 54 | | 0.352613 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017153 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016546
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2884753535 7.8498136805
2 0.4766571197 12.9705000213
3 0.5607321662 15.2582984128
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.021989612959999
@@ 2 2 -459.833807846780530
@@ 2 3 -459.749732800326797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7114 %
Double Excitation Contribution : 3.2886 %
||T1||/||T2|| : 5.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.947194 |
| 1 2 | 2 1 | 22 | | 0.204220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.065430 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.038525 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.049240 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.040831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7602 %
Double Excitation Contribution : 3.2398 %
||T1||/||T2|| : 5.4650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.200800 |
| 1 2 | 2 1 | 22 | | 0.934028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.049552 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.043081 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.035999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution : 2.9099 %
||T1||/||T2|| : 5.7763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.961398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.067702 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.035420 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.047965 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.035420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2649546912 7.2097838992
2 0.4527916304 12.3210870221
3 0.5445412958 14.8177224174
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.045510275353365
@@ 2 2 -459.857673336098060
@@ 2 3 -459.765923670738630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1179 %
Double Excitation Contribution (+/-): 0.2098 % / 0.6723 %
||T1||/||T2|| : 10.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.938318 |
| 1 2 | 2 1 | 22 | | 0.268712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.027985 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.025933 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.019084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.2636 % / 0.6684 %
||T1||/||T2|| : 10.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.254925 |
| 1 2 | 2 1 | 22 | | 0.913373 |
| 1 2 | 3 1 | 23 | | -0.261060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.025139 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.022445 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020683 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1449 %
Double Excitation Contribution (+/-): 0.2292 % / 0.6259 %
||T1||/||T2|| : 10.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.249703 |
| 1 2 | 3 1 | 23 | | 0.954078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025163 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018495
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2884753535 7.8498136805
2 0.4766571197 12.9705000213
3 0.5607321662 15.2582984128
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.021989612959999
@@ 3 2 -459.833807846780530
@@ 3 3 -459.749732800326797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7114 %
Double Excitation Contribution : 3.2886 %
||T1||/||T2|| : 5.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.947194 |
| 1 3 | 2 1 | 26 | | 0.204220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.038525 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.040831 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.049240 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.065430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7602 %
Double Excitation Contribution : 3.2398 %
||T1||/||T2|| : 5.4650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.200800 |
| 1 3 | 2 1 | 26 | | 0.934028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.043081 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.049552 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.035999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution : 2.9099 %
||T1||/||T2|| : 5.7763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.961398 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.035420 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.047965 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.067702 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.035420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2649546912 7.2097838992
2 0.4527916304 12.3210870221
3 0.5445412958 14.8177224174
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.045510275353365
@@ 3 2 -459.857673336098060
@@ 3 3 -459.765923670738630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1179 %
Double Excitation Contribution (+/-): 0.2098 % / 0.6723 %
||T1||/||T2|| : 10.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.938318 |
| 1 3 | 2 1 | 26 | | 0.268712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.019084 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.025933 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.027985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.2636 % / 0.6684 %
||T1||/||T2|| : 10.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.254925 |
| 1 3 | 2 1 | 26 | | 0.913373 |
| 1 3 | 3 1 | 27 | | -0.261060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020683 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.025139 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.022445 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1449 %
Double Excitation Contribution (+/-): 0.2292 % / 0.6259 %
||T1||/||T2|| : 10.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.249703 |
| 1 3 | 3 1 | 27 | | 0.954078 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023524 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018495
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6081412749 16.5483658854
2 0.6103968197 16.6097423817
3 0.6483111006 17.6414424454
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.702323691603283
@@ 4 2 -459.700068146796525
@@ 4 3 -459.662153865930065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3782 %
Double Excitation Contribution : 2.6218 %
||T1||/||T2|| : 6.0945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691661 |
| 3 2 | 1 1 | 9 | | 0.691679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044616 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.038454 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.038453 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5053 %
Double Excitation Contribution : 2.4947 %
||T1||/||T2|| : 6.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.687636 |
| 3 2 | 1 1 | 9 | | 0.687638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036049 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036049 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036049 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6039 %
Double Excitation Contribution : 2.3961 %
||T1||/||T2|| : 6.3823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.687012 |
| 3 2 | 2 1 | 10 | | 0.686998 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031150 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031151 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031152 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030959
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5875507593 15.9880694549
2 0.6122400680 16.6598997195
3 0.6199206682 16.8688994827
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.722914207182669
@@ 4 2 -459.698224898492015
@@ 4 3 -459.690544298286568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3162 %
Double Excitation Contribution (+/-): 0.1773 % / 0.5065 %
||T1||/||T2|| : 12.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.688228 |
| 3 2 | 1 1 | 9 | | 0.688229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016646 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2019 %
Double Excitation Contribution (+/-): 0.1813 % / 0.6167 %
||T1||/||T2|| : 11.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.694700 |
| 3 2 | 1 1 | 9 | | 0.694701 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021370 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3916 %
Double Excitation Contribution (+/-): 0.1525 % / 0.4560 %
||T1||/||T2|| : 12.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.685072 |
| 3 2 | 2 1 | 10 | | 0.685045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004336 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.003573 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004335 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005540 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.003573 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005541 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003488 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.004373 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.004906 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.003386 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.008256 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005699 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014443 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003143 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.003908 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003125 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004223 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | (-) 528 | -0.003230 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003309 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.003788 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006634 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005699 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014443 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003309 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.003787 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003143 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006634 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003487 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.004909 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.003386 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.004373 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.008256 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.003907 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003125 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004224 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | (-) 1632 | -0.003230 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.003740 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.007232 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.007882 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.003130 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.004012 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.003836 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004330 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | 0.004305 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004565 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003235 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004395 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003234 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.007885 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.003743 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.004013 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004329 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | 0.003583 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004126 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003404 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004396 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | 0.003583 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004466 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004126 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003405 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003606 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004565 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.003789 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006611 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008500 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.003657 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004115 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | 0.003525 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.005722 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004619 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.005813 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.003550 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.003463 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.005589 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.010637 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004265 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004032 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003217 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.003875 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003123 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.003465 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004413 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.004952 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.009980 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.006751 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007841 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005643 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003598 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005848 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005164 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.004344 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.004445 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.005630 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004670 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.004776 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003167 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005633 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.006129 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.009492 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005162 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007476 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003140 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.004679 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003663 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003131 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003772 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.003548 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.003793 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004413 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.004952 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006611 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008500 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.003657 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.004344 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.004446 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004115 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004032 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.006129 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.009492 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005162 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007476 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | 0.003525 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.005722 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003140 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.004679 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.003876 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003123 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.005589 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.005630 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004669 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.009984 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.006752 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007842 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005643 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003597 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005846 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005163 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003168 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005634 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.010638 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004264 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004618 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.004776 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.005813 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003217 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003132 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003663 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.003120
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3104649665080501
Iter. 1: Coupled cluster CCSD energy : -460.3254665277714821
Iter. 2: Coupled cluster CCSD energy : -460.3299771340259667
Iter. 3: Coupled cluster CCSD energy : -460.3299817093932802
Iter. 4: Coupled cluster CCSD energy : -460.3299924907250329
Iter. 5: Coupled cluster CCSD energy : -460.3299927627242596
Iter. 6: Coupled cluster CCSD energy : -460.3299932255037561
Iter. 7: Coupled cluster CCSD energy : -460.3299935385143158
Iter. 8: Coupled cluster CCSD energy : -460.3299934900686594
Iter. 9: Coupled cluster CCSD energy : -460.3299934808457010
CCSD energy converged to within 0.10D-07 is -460.329993480846
Final 2-norm of the CC vector function: 5.45783421D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3104649665
Total CCSD energy: -460.3299934808
+--------------------------------------------+
! 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: 4491
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 0.4566668196 12.4265362831
2 0.6025926458 16.3973800079
3 0.6207943616 16.8926738876
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.873326661280373
@@ 1 2 -459.727400835009689
@@ 1 3 -459.709199119291611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5650 %
Double Excitation Contribution : 4.4350 %
||T1||/||T2|| : 4.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.943113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.046603 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.063273 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.056835 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.043546 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.044963 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.044963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5134 %
Double Excitation Contribution : 3.4866 %
||T1||/||T2|| : 5.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.688148 |
| 3 3 | 1 1 | 53 | | 0.688148 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.051337 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.051337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3378 %
Double Excitation Contribution : 4.6622 %
||T1||/||T2|| : 4.5221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.837643 |
| 1 1 | 3 2 | 24 | | 0.202602 |
| 2 2 | 2 1 | 44 | | -0.303605 |
| 3 3 | 2 1 | 54 | | -0.303605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.059932 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.050057 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.044350 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.044350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043184
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.3565342704 9.7017910157
2 0.5552862115 15.1101064471
3 0.5674285305 15.4405157544
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.973459210452575
@@ 1 2 -459.774707269364797
@@ 1 3 -459.762564950372166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1475 %
Double Excitation Contribution (+/-): 0.1717 % / 0.6808 %
||T1||/||T2|| : 10.7843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.902056 |
| 1 1 | 2 2 | 23 | | 0.342117 |
| 1 1 | 4 2 | 25 | | 0.216733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.024195 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020082 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.2326 % / 0.4862 %
||T1||/||T2|| : 11.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.665981 |
| 3 3 | 1 1 | 53 | | 0.665981 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0630 %
Double Excitation Contribution (+/-): 0.2041 % / 0.7329 %
||T1||/||T2|| : 10.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.308219 |
| 1 1 | 2 2 | 23 | | -0.751810 |
| 2 2 | 2 1 | 44 | | 0.339755 |
| 3 3 | 2 1 | 54 | | 0.339755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020284 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.020388 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.020388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019360
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.2841898771 7.7331999353
2 0.4730165568 12.8714352652
3 0.5558050369 15.1242244050
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.045803603710510
@@ 2 2 -459.856976924028118
@@ 2 3 -459.774188443942933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9299 %
Double Excitation Contribution : 5.0701 %
||T1||/||T2|| : 4.3271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.934594 |
| 1 2 | 2 1 | 22 | | 0.215065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.089016 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.047306 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.055416 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.054509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4791 %
Double Excitation Contribution : 4.5209 %
||T1||/||T2|| : 4.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.215682 |
| 1 2 | 2 1 | 22 | | 0.920996 |
| 1 2 | 3 1 | 23 | | -0.204012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.058976 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.071007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7488 %
Double Excitation Contribution : 4.2512 %
||T1||/||T2|| : 4.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.202818 |
| 1 2 | 3 1 | 23 | | 0.951251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.041298 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.081495 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.041444 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.052376 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.041444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041237
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.2622180582 7.1353163272
2 0.4503206502 12.2538482291
3 0.5407432603 14.7143726136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.067775422692534
@@ 2 2 -459.879672830688662
@@ 2 3 -459.789250220595306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.1863 % / 1.0393 %
||T1||/||T2|| : 8.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.933796 |
| 1 2 | 2 1 | 22 | | 0.276135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.037922 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.022363 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.2346 % / 0.9275 %
||T1||/||T2|| : 9.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.261671 |
| 1 2 | 2 1 | 22 | | 0.906692 |
| 1 2 | 3 1 | 23 | | -0.273170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.022456 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.028565 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8486 %
Double Excitation Contribution (+/-): 0.2159 % / 0.9355 %
||T1||/||T2|| : 9.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.260806 |
| 1 2 | 3 1 | 23 | | 0.949190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.025534 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.030190 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021460
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.2841898771 7.7331999353
2 0.4730165568 12.8714352652
3 0.5558050369 15.1242244050
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.045803603710510
@@ 3 2 -459.856976924028118
@@ 3 3 -459.774188443942933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9299 %
Double Excitation Contribution : 5.0701 %
||T1||/||T2|| : 4.3271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.934594 |
| 1 3 | 2 1 | 26 | | 0.215065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.055416 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.054509 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.089016 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.047306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4791 %
Double Excitation Contribution : 4.5209 %
||T1||/||T2|| : 4.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.215682 |
| 1 3 | 2 1 | 26 | | 0.920996 |
| 1 3 | 3 1 | 27 | | -0.204012 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.058976 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.071007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7488 %
Double Excitation Contribution : 4.2512 %
||T1||/||T2|| : 4.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.202818 |
| 1 3 | 3 1 | 27 | | 0.951251 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.041444 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.041298 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.052376 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.081495 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.041444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041237
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.2622180582 7.1353163272
2 0.4503206502 12.2538482291
3 0.5407432603 14.7143726136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.067775422692534
@@ 3 2 -459.879672830688662
@@ 3 3 -459.789250220595306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.1863 % / 1.0393 %
||T1||/||T2|| : 8.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.933796 |
| 1 3 | 2 1 | 26 | | 0.276135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029259 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.037922 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.022363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.2346 % / 0.9275 %
||T1||/||T2|| : 9.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.261671 |
| 1 3 | 2 1 | 26 | | 0.906692 |
| 1 3 | 3 1 | 27 | | -0.273170 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.022456 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.028565 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8486 %
Double Excitation Contribution (+/-): 0.2159 % / 0.9355 %
||T1||/||T2|| : 9.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.260806 |
| 1 3 | 3 1 | 27 | | 0.949190 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.025534 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027015 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.030190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021460
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.6025926588 16.3973803608
2 0.6043882035 16.4462396168
3 0.6407109046 17.4346305914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.727400822041375
@@ 4 2 -459.725605277368857
@@ 4 3 -459.689282576287951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8969 %
Double Excitation Contribution : 4.1031 %
||T1||/||T2|| : 4.8344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685947 |
| 3 2 | 1 1 | 9 | | 0.685947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.056858 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045489 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045489 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.056857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0817 %
Double Excitation Contribution : 3.9183 %
||T1||/||T2|| : 4.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.681683 |
| 3 2 | 1 1 | 9 | | 0.681683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.042847 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.042847 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.042847 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.042847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0060 %
Double Excitation Contribution : 3.9940 %
||T1||/||T2|| : 4.9028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.680203 |
| 3 2 | 2 1 | 10 | | 0.680200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009961 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009961 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011095 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011095 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009748 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009748 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012651 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.018346 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010807 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039423 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.016650 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009358 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039423 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009358 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.012351 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017947 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.012351 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017947 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039423 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.012351 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009358 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017947 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012651 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010807 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.018346 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039423 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.012351 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.016650 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009358 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017947 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.027726 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.013908 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.014185 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.027726 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.013908 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.014185 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.009764 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009147 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.027726 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.027726 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.013908 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.013908 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.014185 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.014186 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.009764 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009147 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.009764 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.009764 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009147 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009147 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011424 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009874 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013001 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026573 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.012023 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011424 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.013808 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.008418 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.015196 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026573 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.009751 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008664 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009874 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.029373 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.010878 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.010211 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.008886 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016402 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008571 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008556 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016402 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009874 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026573 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.009751 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011424 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.014111 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.015467 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.013505 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.011665 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011401 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009751 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.010838 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010627 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.011979 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.010878 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016402 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.023254 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.017778 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.008234 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016402 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008057 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011261 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008664 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009874 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013001 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.014111 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.015467 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026573 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.012023 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.010838 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011424 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.010211 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.008887 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016402 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010627 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.023254 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.017778 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.013808 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.008234 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008571 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008556 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.011979 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.010878 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.013506 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.011665 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011401 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.009751 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016402 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.029373 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.010878 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.008418 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.015196 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016402 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016402 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008057 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.007994
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5838020288 15.8860613077
2 0.6055731440 16.4784834890
3 0.6152569286 16.7419926710
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.746191452066739
@@ 4 2 -459.724420336833361
@@ 4 3 -459.714736552280442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0423 %
Double Excitation Contribution (+/-): 0.1730 % / 0.7847 %
||T1||/||T2|| : 10.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.686498 |
| 3 2 | 1 1 | 9 | | 0.686498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.019996 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.019996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7945 %
Double Excitation Contribution (+/-): 0.1840 % / 1.0215 %
||T1||/||T2|| : 9.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.693049 |
| 3 2 | 1 1 | 9 | | 0.693049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027090 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0799 %
Double Excitation Contribution (+/-): 0.1417 % / 0.7784 %
||T1||/||T2|| : 10.3772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.683707 |
| 3 2 | 2 1 | 10 | | 0.683692 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019901 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019184
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3299934808457010
Iter. 1: Coupled cluster CC3 energy : -460.3374976120136921
Iter. 2: Coupled cluster CC3 energy : -460.3378838919484224
Iter. 3: Coupled cluster CC3 energy : -460.3379960874166841
Iter. 4: Coupled cluster CC3 energy : -460.3380021034391234
Iter. 5: Coupled cluster CC3 energy : -460.3380008612716097
Iter. 6: Coupled cluster CC3 energy : -460.3380008039683844
Iter. 7: Coupled cluster CC3 energy : -460.3380007839671180
Iter. 8: Coupled cluster CC3 energy : -460.3380007471540125
Iter. 9: Coupled cluster CC3 energy : -460.3380007451444271
CC3 energy converged to within 0.10D-07 is -460.338000745144
Final 2-norm of the CC vector function: 2.08682035D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3299934808
Total CC3 energy: -460.3380007451
+--------------------------------------------+
! 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: 4491
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= 0.620794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4539404657 12.3523484218
2 0.6006321835 16.3440331148
3 0.6188252648 16.8390920388
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.884060279400387
@@ 1 2 -459.737368561618268
@@ 1 3 -459.719175480364072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7222 %
Double Excitation Contribution : 5.2778 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050475 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.073433 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.062002 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048301 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049224 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8663 %
Double Excitation Contribution : 4.1337 %
||T1||/||T2|| : 4.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.686353 |
| 3 3 | 1 1 | 53 | | 0.686353 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.055358 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.055358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4288 %
Double Excitation Contribution : 5.5712 %
||T1||/||T2|| : 4.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.836264 |
| 1 1 | 3 2 | 24 | | 0.199285 |
| 2 2 | 2 1 | 44 | | -0.299698 |
| 3 3 | 2 1 | 54 | | -0.299698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064836 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.060387 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.047857 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.047857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047207
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= 0.618825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453942 12.352395
2 0.600633 16.344066
3 0.618827 16.839146
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 -459.719173510173050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7222 %
Double Excitation Contribution : 5.2778 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050475 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.073433 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.062002 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048301 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049224 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8663 %
Double Excitation Contribution : 4.1337 %
||T1||/||T2|| : 4.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.686353 |
| 3 3 | 1 1 | 53 | | 0.686353 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.055358 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.055358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4288 %
Double Excitation Contribution : 5.5712 %
||T1||/||T2|| : 4.1170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | -0.836264 |
| 1 1 | 3 2 | 24 | | 0.199284 |
| 2 2 | 2 1 | 44 | | -0.299699 |
| 3 3 | 2 1 | 54 | | -0.299699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.064836 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.060387 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.047857 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.047857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047207
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= 0.600633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453971 12.353185
2 0.600657 16.344721
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.737343296662743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7282 %
Double Excitation Contribution : 5.2718 %
||T1||/||T2|| : 4.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050447 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.073366 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061960 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048282 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049191 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194657
Printed all double excitations greater than 0.045921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8707 %
Double Excitation Contribution : 4.1293 %
||T1||/||T2|| : 4.8184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.686369 |
| 3 3 | 1 1 | 53 | | 0.686369 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.055325 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040641
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454189 12.359102
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454188 12.359097
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 -459.883812258374178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7812 %
Double Excitation Contribution : 5.2188 %
||T1||/||T2|| : 4.2616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.939785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.050231 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.072676 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061667 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048021 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.048969 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.048969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045689
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.567429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3561937397 9.6925247030
2 0.5544202967 15.0865437067
3 0.5663543043 15.4112845738
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.981807005487667
@@ 1 2 -459.783580448467944
@@ 1 3 -459.771646440826146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.1993 % / 0.7864 %
||T1||/||T2|| : 10.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.902157 |
| 1 1 | 2 2 | 23 | | 0.340716 |
| 1 1 | 4 2 | 25 | | 0.216021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026372 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021801 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1707 %
Double Excitation Contribution (+/-): 0.2710 % / 0.5582 %
||T1||/||T2|| : 10.9358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.664582 |
| 3 3 | 1 1 | 53 | | 0.664582 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.2442 % / 0.8476 %
||T1||/||T2|| : 9.5178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.307834 |
| 1 1 | 2 2 | 23 | | -0.758288 |
| 2 2 | 2 1 | 44 | | 0.327877 |
| 3 3 | 2 1 | 54 | | 0.327877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.022727 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021931 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
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= 0.566354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356194 9.692520
2 0.554420 15.086544
3 0.566354 15.411282
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 -459.771646518664909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.1993 % / 0.7864 %
||T1||/||T2|| : 10.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.902157 |
| 1 1 | 2 2 | 23 | | 0.340715 |
| 1 1 | 4 2 | 25 | | 0.216021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026372 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021801 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1707 %
Double Excitation Contribution (+/-): 0.2710 % / 0.5582 %
||T1||/||T2|| : 10.9358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.664582 |
| 3 3 | 1 1 | 53 | | 0.664582 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.2442 % / 0.8476 %
||T1||/||T2|| : 9.5178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.307833 |
| 1 1 | 2 2 | 23 | | -0.758289 |
| 2 2 | 2 1 | 44 | | 0.327878 |
| 3 3 | 2 1 | 54 | | 0.327878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.022727 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021931 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
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= 0.554420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356192 9.692464
2 0.554421 15.086550
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 -459.783580234675412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0143 %
Double Excitation Contribution (+/-): 0.1993 % / 0.7864 %
||T1||/||T2|| : 10.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.902157 |
| 1 1 | 2 2 | 23 | | 0.340715 |
| 1 1 | 4 2 | 25 | | 0.216021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026372 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021801 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1707 %
Double Excitation Contribution (+/-): 0.2710 % / 0.5582 %
||T1||/||T2|| : 10.9358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.664582 |
| 3 3 | 1 1 | 53 | | 0.664582 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018213
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356347 9.696689
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356347 9.696689
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.981653953281068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0243 %
Double Excitation Contribution (+/-): 0.1972 % / 0.7785 %
||T1||/||T2|| : 10.0743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.902207 |
| 1 1 | 2 2 | 23 | | 0.340713 |
| 1 1 | 4 2 | 25 | | 0.216030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.026213 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021688 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.555805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2807937003 7.6407852623
2 0.4708138327 12.8114960934
3 0.5534349212 15.0597302765
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.057207044855147
@@ 2 2 -459.867186912426803
@@ 2 3 -459.784565823923629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9057 %
Double Excitation Contribution : 6.0943 %
||T1||/||T2|| : 3.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.928528 |
| 1 2 | 2 1 | 22 | | 0.217657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105961 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.053026 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059962 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.060510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5919 %
Double Excitation Contribution : 5.4081 %
||T1||/||T2|| : 4.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.216484 |
| 1 2 | 2 1 | 22 | | 0.916492 |
| 1 2 | 3 1 | 23 | | -0.203000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071508 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.048713 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.079265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9802 %
Double Excitation Contribution : 5.0198 %
||T1||/||T2|| : 4.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.203958 |
| 1 2 | 3 1 | 23 | | 0.947085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.054872 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088487 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044810
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= 0.553435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280797 7.640863
2 0.470815 12.811515
3 0.553436 15.059772
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 -459.784564272886485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9057 %
Double Excitation Contribution : 6.0943 %
||T1||/||T2|| : 3.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.928530 |
| 1 2 | 2 1 | 22 | | 0.217649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105961 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.053026 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059962 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5919 %
Double Excitation Contribution : 5.4081 %
||T1||/||T2|| : 4.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.216472 |
| 1 2 | 2 1 | 22 | | 0.916495 |
| 1 2 | 3 1 | 23 | | -0.202997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071508 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.048713 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.079265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9802 %
Double Excitation Contribution : 5.0198 %
||T1||/||T2|| : 4.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.203949 |
| 1 2 | 3 1 | 23 | | 0.947087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.054871 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088487 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044810
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= 0.470815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280934 7.644612
2 0.470898 12.813787
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.867102707904962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9428 %
Double Excitation Contribution : 6.0572 %
||T1||/||T2|| : 3.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.928778 |
| 1 2 | 2 1 | 22 | | 0.217470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.105314 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.052855 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059828 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.060236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6255 %
Double Excitation Contribution : 5.3745 %
||T1||/||T2|| : 4.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.216356 |
| 1 2 | 2 1 | 22 | | 0.916703 |
| 1 2 | 3 1 | 23 | | -0.203003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071021 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.048447 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.078933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194551
Printed all double excitations greater than 0.046366
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281234 7.652768
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281234 7.652759
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 -460.056767012434079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0163 %
Double Excitation Contribution : 5.9837 %
||T1||/||T2|| : 3.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929257 |
| 1 2 | 2 1 | 22 | | 0.217148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.104028 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.052501 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.059559 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.059715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193924
Printed all double excitations greater than 0.048923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.540743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2599335105 7.0731506237
2 0.4488232932 12.2131030725
3 0.5387378254 14.6598019542
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.078067234628975
@@ 2 2 -459.889177451986427
@@ 2 3 -459.799262919790010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5305 %
Double Excitation Contribution (+/-): 0.2244 % / 1.2451 %
||T1||/||T2|| : 8.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.932188 |
| 1 2 | 2 1 | 22 | | 0.277080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.045267 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.025020 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.3039 % / 1.1185 %
||T1||/||T2|| : 8.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.261690 |
| 1 2 | 2 1 | 22 | | 0.906203 |
| 1 2 | 3 1 | 23 | | -0.271207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028051 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.034241 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.024618 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.026202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.2648 % / 1.1481 %
||T1||/||T2|| : 8.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.260675 |
| 1 2 | 3 1 | 23 | | 0.947950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.035866 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.033120 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
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= 0.538738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259933 7.073135
2 0.448821 12.213048
3 0.538737 14.659780
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 -459.799263714230904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5305 %
Double Excitation Contribution (+/-): 0.2244 % / 1.2451 %
||T1||/||T2|| : 8.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.932190 |
| 1 2 | 2 1 | 22 | | 0.277071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.045267 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.025020 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.3039 % / 1.1185 %
||T1||/||T2|| : 8.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.261678 |
| 1 2 | 2 1 | 22 | | 0.906209 |
| 1 2 | 3 1 | 23 | | -0.271200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028051 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.034241 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.024618 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.026202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.2648 % / 1.1480 %
||T1||/||T2|| : 8.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.260665 |
| 1 2 | 3 1 | 23 | | 0.947954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.035865 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.033120 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
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= 0.448821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260051 7.076359
2 0.448888 12.214874
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 -459.889112378777384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5400 %
Double Excitation Contribution (+/-): 0.2228 % / 1.2372 %
||T1||/||T2|| : 8.2154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.932296 |
| 1 2 | 2 1 | 22 | | 0.276921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.044972 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.024939 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5884 %
Double Excitation Contribution (+/-): 0.3008 % / 1.1107 %
||T1||/||T2|| : 8.3572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.261579 |
| 1 2 | 2 1 | 22 | | 0.906309 |
| 1 2 | 3 1 | 23 | | -0.271166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.027810 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.034018 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.024481 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.026089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023762
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260286 7.082741
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260286 7.082741
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 -460.077714780013537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5578 %
Double Excitation Contribution (+/-): 0.2202 % / 1.2220 %
||T1||/||T2|| : 8.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.932476 |
| 1 2 | 2 1 | 22 | | 0.276674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.044375 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.024769 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024018
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.555805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2807937003 7.6407852623
2 0.4708138327 12.8114960934
3 0.5534349212 15.0597302765
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.057207044855147
@@ 3 2 -459.867186912426803
@@ 3 3 -459.784565823923629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9057 %
Double Excitation Contribution : 6.0943 %
||T1||/||T2|| : 3.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.928528 |
| 1 3 | 2 1 | 26 | | 0.217657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059962 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.060510 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105961 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.053026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5919 %
Double Excitation Contribution : 5.4081 %
||T1||/||T2|| : 4.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.216484 |
| 1 3 | 2 1 | 26 | | 0.916492 |
| 1 3 | 3 1 | 27 | | -0.203000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.048713 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071508 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.079265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9802 %
Double Excitation Contribution : 5.0198 %
||T1||/||T2|| : 4.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.203958 |
| 1 3 | 3 1 | 27 | | 0.947085 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.054872 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058971 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044810
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= 0.553435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280797 7.640863
2 0.470815 12.811515
3 0.553436 15.059772
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 -459.784564272886485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9057 %
Double Excitation Contribution : 6.0943 %
||T1||/||T2|| : 3.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.928530 |
| 1 3 | 2 1 | 26 | | 0.217649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059962 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.060511 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105961 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.053026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5919 %
Double Excitation Contribution : 5.4081 %
||T1||/||T2|| : 4.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.216472 |
| 1 3 | 2 1 | 26 | | 0.916495 |
| 1 3 | 3 1 | 27 | | -0.202997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.048713 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071508 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.079265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194517
Printed all double excitations greater than 0.046511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9802 %
Double Excitation Contribution : 5.0198 %
||T1||/||T2|| : 4.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.203949 |
| 1 3 | 3 1 | 27 | | 0.947087 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.054871 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058971 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194916
Printed all double excitations greater than 0.044810
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= 0.470815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280934 7.644612
2 0.470898 12.813787
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.867102707904962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9428 %
Double Excitation Contribution : 6.0572 %
||T1||/||T2|| : 3.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.928778 |
| 1 3 | 2 1 | 26 | | 0.217470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059828 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.060236 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.105314 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.052855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6255 %
Double Excitation Contribution : 5.3745 %
||T1||/||T2|| : 4.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.216356 |
| 1 3 | 2 1 | 26 | | 0.916703 |
| 1 3 | 3 1 | 27 | | -0.203003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.048447 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071021 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.078933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194551
Printed all double excitations greater than 0.046366
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281234 7.652768
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281234 7.652759
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 -460.056767012434022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0163 %
Double Excitation Contribution : 5.9837 %
||T1||/||T2|| : 3.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929257 |
| 1 3 | 2 1 | 26 | | 0.217148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.059559 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.059715 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.104028 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.052501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193924
Printed all double excitations greater than 0.048923
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.540743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2599335105 7.0731506237
2 0.4488232932 12.2131030725
3 0.5387378254 14.6598019542
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.078067234628975
@@ 3 2 -459.889177451986427
@@ 3 3 -459.799262919790010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5305 %
Double Excitation Contribution (+/-): 0.2244 % / 1.2451 %
||T1||/||T2|| : 8.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.932188 |
| 1 3 | 2 1 | 26 | | 0.277080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032845 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.045267 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.025020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.3039 % / 1.1185 %
||T1||/||T2|| : 8.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.261690 |
| 1 3 | 2 1 | 26 | | 0.906203 |
| 1 3 | 3 1 | 27 | | -0.271207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.024618 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028051 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.034241 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.026202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.2648 % / 1.1481 %
||T1||/||T2|| : 8.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.260675 |
| 1 3 | 3 1 | 27 | | 0.947950 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.035866 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030348 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.033120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
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= 0.538738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259933 7.073135
2 0.448821 12.213048
3 0.538737 14.659780
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 -459.799263714230847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5305 %
Double Excitation Contribution (+/-): 0.2244 % / 1.2451 %
||T1||/||T2|| : 8.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.932190 |
| 1 3 | 2 1 | 26 | | 0.277071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032845 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.045267 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.025020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.3039 % / 1.1185 %
||T1||/||T2|| : 8.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.261678 |
| 1 3 | 2 1 | 26 | | 0.906209 |
| 1 3 | 3 1 | 27 | | -0.271200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.024618 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028051 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.034241 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.026202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.2648 % / 1.1480 %
||T1||/||T2|| : 8.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.260665 |
| 1 3 | 3 1 | 27 | | 0.947954 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.035865 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030348 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.033120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
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= 0.448821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260051 7.076359
2 0.448888 12.214874
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 -459.889112378777384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5400 %
Double Excitation Contribution (+/-): 0.2228 % / 1.2372 %
||T1||/||T2|| : 8.2154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.932296 |
| 1 3 | 2 1 | 26 | | 0.276921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032678 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.044972 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5884 %
Double Excitation Contribution (+/-): 0.3008 % / 1.1107 %
||T1||/||T2|| : 8.3572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.261579 |
| 1 3 | 2 1 | 26 | | 0.906309 |
| 1 3 | 3 1 | 27 | | -0.271166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.024481 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.027810 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.034018 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.026089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023762
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260286 7.082741
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260286 7.082741
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 -460.077714780013537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5578 %
Double Excitation Contribution (+/-): 0.2202 % / 1.2220 %
||T1||/||T2|| : 8.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.932476 |
| 1 3 | 2 1 | 26 | | 0.276674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032382 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.044375 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.024769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024018
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.640711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6006083446 16.3433844252
2 0.6025503111 16.3962280208
3 0.6396612064 17.4060668511
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.737392400522481
@@ 4 2 -459.735450434059544
@@ 4 3 -459.698339538762696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1208 %
Double Excitation Contribution : 4.8792 %
||T1||/||T2|| : 4.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683682 |
| 3 2 | 1 1 | 9 | | 0.683682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059958 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050402 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050402 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4559 %
Double Excitation Contribution : 4.5441 %
||T1||/||T2|| : 4.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.680102 |
| 3 2 | 1 1 | 9 | | 0.680102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.047622 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047622 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047622 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.047622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4656 %
Double Excitation Contribution : 4.5344 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678778 |
| 3 2 | 2 1 | 10 | | 0.678778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010017 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010017 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011367 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011367 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009758 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009758 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.013902 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.019871 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010904 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041362 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.017068 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009510 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041362 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009510 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.013184 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018205 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.013184 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018205 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041362 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.013184 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009510 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018205 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.013902 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010904 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.019871 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041362 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.013184 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.017068 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009510 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018205 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.032726 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.016131 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.015939 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.032726 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.016131 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.015939 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010231 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009415 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.032726 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.032726 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.016131 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.016131 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.015939 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.015939 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010231 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009415 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010231 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010231 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009415 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009415 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011517 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010854 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012936 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.027988 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.012473 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011517 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014804 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009291 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.016656 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.027988 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010411 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009444 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010854 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.031728 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012680 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011359 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009078 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016466 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008666 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008712 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016466 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010854 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.027988 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010411 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011517 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015206 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.016646 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.017143 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014126 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012991 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010411 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011326 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010720 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013754 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012680 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016466 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.025532 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.019239 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009013 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016466 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011412 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009444 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010854 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012936 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015206 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.016646 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.027988 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.012473 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011326 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011517 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011359 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009078 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016466 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010720 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.025532 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.019239 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014805 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009013 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008666 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008712 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013754 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012680 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.017143 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014126 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012991 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010411 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016466 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.031728 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012680 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009291 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.016656 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016466 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016466 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.008518
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= 0.639661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600609 16.343409
2 0.602551 16.396246
3 0.639662 17.406087
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 -459.698338803823219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1208 %
Double Excitation Contribution : 4.8792 %
||T1||/||T2|| : 4.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683682 |
| 3 2 | 1 1 | 9 | | 0.683682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059958 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050402 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050402 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4559 %
Double Excitation Contribution : 4.5441 %
||T1||/||T2|| : 4.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.680102 |
| 3 2 | 1 1 | 9 | | 0.680102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.047622 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047622 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047622 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.047622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4656 %
Double Excitation Contribution : 4.5344 %
||T1||/||T2|| : 4.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678779 |
| 3 2 | 2 1 | 10 | | 0.678778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010017 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010017 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011367 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011367 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009758 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009758 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.013902 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.019871 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010904 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041362 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.017068 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009510 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041362 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009510 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.013184 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018205 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.013184 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018205 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041362 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.013184 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009510 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018205 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.013902 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010904 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.019871 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041362 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.013184 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.017068 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009510 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018205 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.032726 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.016131 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.015939 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.032726 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.016131 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.015939 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.010231 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009415 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.032726 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.032726 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.016131 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.016131 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.015939 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.015939 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | 0.010231 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009415 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | 0.010231 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.010231 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009415 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009415 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011517 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010854 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.012936 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.027988 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.012473 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011517 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.014805 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009291 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.016656 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.027988 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010411 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.009444 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010854 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.031728 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012680 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011359 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009078 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016466 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008666 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008712 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016466 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010854 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.027988 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010411 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011517 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015206 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.016646 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.017143 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014126 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012991 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010411 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.011326 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010720 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.013754 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012680 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016466 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.025532 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.019239 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009013 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016466 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011412 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.009444 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010854 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.012936 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015206 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.016646 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.027988 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.012473 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.011326 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011517 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011359 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009078 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016466 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010720 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.025532 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.019239 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.014805 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009013 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008666 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008712 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.013754 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012680 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.017143 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014126 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012991 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010411 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016466 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.031728 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012680 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009291 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.016656 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016466 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016466 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.008518
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= 0.602551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600654 16.344627
2 0.602589 16.397277
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 -459.735411891136437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683738 |
| 3 2 | 1 1 | 9 | | 0.683738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059906 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050340 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050340 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4642 %
Double Excitation Contribution : 4.5358 %
||T1||/||T2|| : 4.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.680132 |
| 3 2 | 1 1 | 9 | | 0.680132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.047561 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047561 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047561 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.047561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042595
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600656 16.344670
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 -459.737345141614696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683738 |
| 3 2 | 1 1 | 9 | | 0.683738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.059906 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050340 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050340 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.059906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044110
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.615257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5823151515 15.8456013200
2 0.6039119977 16.4332813981
3 0.6145794275 16.7235569289
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.755685593596866
@@ 4 2 -459.734088747457690
@@ 4 3 -459.723421317655493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.2027 % / 0.9150 %
||T1||/||T2|| : 9.4061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687612 |
| 3 2 | 1 1 | 9 | | 0.687612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022443 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.2255 % / 1.3034 %
||T1||/||T2|| : 8.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.692795 |
| 3 2 | 1 1 | 9 | | 0.692795 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.026155 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028851 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9380 %
Double Excitation Contribution (+/-): 0.1669 % / 0.8951 %
||T1||/||T2|| : 9.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.683917 |
| 3 2 | 2 1 | 10 | | 0.683917 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020917 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020611
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= 0.614579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582315 15.845600
2 0.603912 16.433278
3 0.614579 16.723558
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 -459.723421260340899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.2027 % / 0.9150 %
||T1||/||T2|| : 9.4061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687612 |
| 3 2 | 1 1 | 9 | | 0.687612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022443 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.2255 % / 1.3034 %
||T1||/||T2|| : 8.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.692795 |
| 3 2 | 1 1 | 9 | | 0.692795 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.026155 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028851 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9380 %
Double Excitation Contribution (+/-): 0.1669 % / 0.8951 %
||T1||/||T2|| : 9.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.683918 |
| 3 2 | 2 1 | 10 | | 0.683917 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020917 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020611
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= 0.603912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582315 15.845584
2 0.603910 16.433228
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 -459.734090700650086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.2027 % / 0.9150 %
||T1||/||T2|| : 9.4061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687612 |
| 3 2 | 1 1 | 9 | | 0.687612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022443 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.2255 % / 1.3034 %
||T1||/||T2|| : 8.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.692795 |
| 3 2 | 1 1 | 9 | | 0.692795 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.026155 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028851 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582344 15.846392
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 -459.755656527005442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8841 %
Double Excitation Contribution (+/-): 0.2023 % / 0.9136 %
||T1||/||T2|| : 9.4136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687619 |
| 3 2 | 1 1 | 9 | | 0.687619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022419 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021127
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1052509305
Total MP2 energy: -460.3098356028
Total CC2 energy: -460.3104649665
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4601504 | 12.52133 | 100991.337 | 97.05 |
| ^1A1 | 2 | 0.6081411 | 16.54836 | 133471.532 | 97.79 |
| ^1A1 | 3 | 0.6266509 | 17.05204 | 137533.969 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3594055 | 9.77992 | 78880.390 | 99.40 |
| ^3A1 | 2 | 0.5574590 | 15.16923 | 122348.102 | 99.49 |
| ^3A1 | 3 | 0.5705162 | 15.52454 | 125213.840 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2884754 | 7.84981 | 63313.021 | 96.71 |
| ^1B1 | 2 | 0.4766571 | 12.97050 | 104614.145 | 96.76 |
| ^1B1 | 3 | 0.5607322 | 15.25830 | 123066.484 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2649547 | 7.20978 | 58150.833 | 99.12 |
| ^3B1 | 2 | 0.4527916 | 12.32109 | 99376.275 | 99.07 |
| ^3B1 | 3 | 0.5445413 | 14.81772 | 119512.999 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2884754 | 7.84981 | 63313.021 | 96.71 |
| ^1B2 | 2 | 0.4766571 | 12.97050 | 104614.145 | 96.76 |
| ^1B2 | 3 | 0.5607322 | 15.25830 | 123066.484 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2649547 | 7.20978 | 58150.833 | 99.12 |
| ^3B2 | 2 | 0.4527916 | 12.32109 | 99376.275 | 99.07 |
| ^3B2 | 3 | 0.5445413 | 14.81772 | 119512.999 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6081413 | 16.54837 | 133471.581 | 97.38 |
| ^1A2 | 2 | 0.6103968 | 16.60974 | 133966.616 | 97.51 |
| ^1A2 | 3 | 0.6483111 | 17.64144 | 142287.838 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5875508 | 15.98807 | 128952.485 | 99.32 |
| ^3A2 | 2 | 0.6122401 | 16.65990 | 134371.162 | 99.20 |
| ^3A2 | 3 | 0.6199207 | 16.86890 | 136056.859 | 99.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8503145736
2 ^1A1 -459.7023239153
3 ^1A1 -459.6838140886
1 ^3A1 -459.9510594623
2 ^3A1 -459.7530059890
3 ^3A1 -459.7399487273
1 ^1B1 -460.0219896130
2 ^1B1 -459.8338078468
3 ^1B1 -459.7497328003
1 ^3B1 -460.0455102754
2 ^3B1 -459.8576733361
3 ^3B1 -459.7659236707
1 ^1B2 -460.0219896130
2 ^1B2 -459.8338078468
3 ^1B2 -459.7497328003
1 ^3B2 -460.0455102754
2 ^3B2 -459.8576733361
3 ^3B2 -459.7659236707
1 ^1A2 -459.7023236916
2 ^1A2 -459.7000681468
3 ^1A2 -459.6621538659
1 ^3A2 -459.7229142072
2 ^3A2 -459.6982248985
3 ^3A2 -459.6905442983
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3104649665
Total CCSD energy: -460.3299934808
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4566668 | 12.42654 | 100226.781 | 95.57 |
| ^1A1 | 2 | 0.6025926 | 16.39738 | 132253.798 | 96.51 |
| ^1A1 | 3 | 0.6207944 | 16.89267 | 136248.612 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3565343 | 9.70179 | 78250.227 | 99.15 |
| ^3A1 | 2 | 0.5552862 | 15.11011 | 121871.235 | 99.28 |
| ^3A1 | 3 | 0.5674285 | 15.44052 | 124536.166 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2841899 | 7.73320 | 62372.468 | 94.93 |
| ^1B1 | 2 | 0.4730166 | 12.87144 | 103815.133 | 95.48 |
| ^1B1 | 3 | 0.5558050 | 15.12422 | 121985.104 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2622181 | 7.13532 | 57550.211 | 98.77 |
| ^3B1 | 2 | 0.4503207 | 12.25385 | 98833.958 | 98.84 |
| ^3B1 | 3 | 0.5407433 | 14.71437 | 118679.427 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2841899 | 7.73320 | 62372.468 | 94.93 |
| ^1B2 | 2 | 0.4730166 | 12.87144 | 103815.133 | 95.48 |
| ^1B2 | 3 | 0.5558050 | 15.12422 | 121985.104 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2622181 | 7.13532 | 57550.211 | 98.77 |
| ^3B2 | 2 | 0.4503207 | 12.25385 | 98833.958 | 98.84 |
| ^3B2 | 3 | 0.5407433 | 14.71437 | 118679.427 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6025927 | 16.39738 | 132253.800 | 95.90 |
| ^1A2 | 2 | 0.6043882 | 16.44624 | 132647.877 | 96.08 |
| ^1A2 | 3 | 0.6407109 | 17.43463 | 140619.788 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5838020 | 15.88606 | 128129.734 | 99.04 |
| ^3A2 | 2 | 0.6055731 | 16.47848 | 132907.941 | 98.79 |
| ^3A2 | 3 | 0.6152569 | 16.74199 | 135033.286 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8733266613
2 ^1A1 -459.7274008350
3 ^1A1 -459.7091991193
1 ^3A1 -459.9734592105
2 ^3A1 -459.7747072694
3 ^3A1 -459.7625649504
1 ^1B1 -460.0458036037
2 ^1B1 -459.8569769240
3 ^1B1 -459.7741884439
1 ^3B1 -460.0677754227
2 ^3B1 -459.8796728307
3 ^3B1 -459.7892502206
1 ^1B2 -460.0458036037
2 ^1B2 -459.8569769240
3 ^1B2 -459.7741884439
1 ^3B2 -460.0677754227
2 ^3B2 -459.8796728307
3 ^3B2 -459.7892502206
1 ^1A2 -459.7274008220
2 ^1A2 -459.7256052774
3 ^1A2 -459.6892825763
1 ^3A2 -459.7461914521
2 ^3A2 -459.7244203368
3 ^3A2 -459.7147365523
Total SCF energy: -460.1052509305
Total RSTAR energy: -460.3299934808
Total CC3 energy: -460.3380007451
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4541885 | 12.35910 | 99682.850 | 94.78 |
| ^1A1 | 2 | 0.6006574 | 16.34472 | 131829.071 | 95.87 |
| ^1A1 | 3 | 0.6188272 | 16.83915 | 135816.878 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3563468 | 9.69669 | 78209.080 | 99.02 |
| ^3A1 | 2 | 0.5544205 | 15.08655 | 121681.236 | 99.17 |
| ^3A1 | 3 | 0.5663542 | 15.41128 | 124300.384 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2812337 | 7.65276 | 61723.669 | 94.02 |
| ^1B1 | 2 | 0.4708980 | 12.81379 | 103350.172 | 94.63 |
| ^1B1 | 3 | 0.5534365 | 15.05977 | 121465.265 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2602860 | 7.08274 | 57126.166 | 98.56 |
| ^3B1 | 2 | 0.4488884 | 12.21487 | 98519.608 | 98.59 |
| ^3B1 | 3 | 0.5387370 | 14.65978 | 118239.110 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2812337 | 7.65276 | 61723.669 | 94.02 |
| ^1B2 | 2 | 0.4708980 | 12.81379 | 103350.172 | 94.63 |
| ^1B2 | 3 | 0.5534365 | 15.05977 | 121465.265 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2602860 | 7.08274 | 57126.166 | 98.56 |
| ^3B2 | 2 | 0.4488884 | 12.21487 | 98519.608 | 98.59 |
| ^3B2 | 3 | 0.5387370 | 14.65978 | 118239.110 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6006556 | 16.34467 | 131828.666 | 95.14 |
| ^1A2 | 2 | 0.6025889 | 16.39728 | 132252.965 | 95.46 |
| ^1A2 | 3 | 0.6396619 | 17.40609 | 140389.567 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5823442 | 15.84639 | 127809.781 | 98.88 |
| ^3A2 | 2 | 0.6039100 | 16.43323 | 132542.933 | 98.47 |
| ^3A2 | 3 | 0.6145795 | 16.72356 | 134884.605 | 98.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8838122584
2 ^1A1 -459.7373432967
3 ^1A1 -459.7191735102
1 ^3A1 -459.9816539533
2 ^3A1 -459.7835802347
3 ^3A1 -459.7716465187
1 ^1B1 -460.0567670124
2 ^1B1 -459.8671027079
3 ^1B1 -459.7845642729
1 ^3B1 -460.0777147800
2 ^3B1 -459.8891123788
3 ^3B1 -459.7992637142
1 ^1B2 -460.0567670124
2 ^1B2 -459.8671027079
3 ^1B2 -459.7845642729
1 ^3B2 -460.0777147800
2 ^3B2 -459.8891123788
3 ^3B2 -459.7992637142
1 ^1A2 -459.7373451416
2 ^1A2 -459.7354118911
3 ^1A2 -459.6983388038
1 ^3A2 -459.7556565270
2 ^3A2 -459.7340907007
3 ^3A2 -459.7234212603
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 920.668 254.334
Date and time (Linux) : Thu Jan 16 08:42:48 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 minutes 21 seconds
Total wall time used in DALTON: 4 minutes 15 seconds
Date and time (Linux) : Thu Jan 16 08:42:48 2020
Host name : nazare094.cluster
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