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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:35:01 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 2.400
*******************************************************************
*********** 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 0.06723189 Isotope 1
1 : 0.00000000 0.00000000 -2.33276811 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 -2.3327681116
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.580048 0.000000 1.000000 0.000000
IC 1.580048 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 319850.47 MHz ( 10.669063 cm-1)
@ Nuclear repulsion energy : 7.083333333333 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 -1.18982601 -3.02423587 -10.08776500
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
-0.282172 -0.222224 -0.121294 -0.019006
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 08:35:01 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 -460.013813068 1.36D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003486
@ MULPOP H 0.15; Cl -0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.100406680 2.76D-01 -8.66D-02 5 2 2 0
Virial theorem: -V/T = 1.999329
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.106366535 7.60D-02 -5.96D-03 5 2 2 0
Virial theorem: -V/T = 2.000310
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.107004545 2.03D-02 -6.38D-04 5 2 2 0
Virial theorem: -V/T = 2.000043
@ MULPOP H 0.14; Cl -0.14;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.107082119 3.98D-03 -7.76D-05 5 2 2 0
Virial theorem: -V/T = 2.000069
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.107084945 9.88D-04 -2.83D-06 5 2 2 0
Virial theorem: -V/T = 2.000070
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.107085071 2.26D-04 -1.26D-07 5 2 2 0
Virial theorem: -V/T = 2.000073
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.107085080 4.44D-05 -8.82D-09 5 2 2 0
Virial theorem: -V/T = 2.000072
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.107085080 3.41D-06 -2.68D-10 5 2 2 0
Virial theorem: -V/T = 2.000072
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.107085080 5.24D-07 -7.96D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.107085080485 5.24D-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 -104.84963807 -10.57367529 -8.04085211 -1.11692183 -0.62503380
0.12187829 0.31089472 0.37989552 0.55251015 0.65787051
0.91247405 1.43930393 1.49867053 1.72972575 2.05412229
2.23615896 2.30583111 2.33781055 3.16765783 3.58337196
4.16080129 4.56508392 4.93988830 5.02947373 6.38579950
2 B1 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274
1.73168588 2.19368885 2.40748087 2.59504929 3.94697528
4.30342065 4.47244078
3 B2 -8.03863585 -0.47590532 0.43295285 0.56556763 1.07819274
1.73168588 2.19368885 2.40748087 2.59504929 3.94697528
4.30342065 4.47244078
4 A2 0.65787051 2.23615896 2.33781055 3.58337196
E(LUMO) : 0.12187829 au (symmetry 1)
- E(HOMO) : -0.47590532 au (symmetry 2)
------------------------------------------
gap : 0.59778362 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.107085080485
@ Nuclear repulsion: 7.083333333333
@ Electronic energy: -467.190418413818
@ Final gradient norm: 0.000000524165
Date and time (Linux) : Thu Jan 16 08:35:01 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 0.0014 0.0018 -0.3733 0.6398 -0.4049 0.0236
2 H :s 0.0000 -0.0010 -0.0022 0.0904 -0.0400 0.2062 -1.6008
3 H :s -0.0000 -0.0001 -0.0006 0.1278 -0.1692 -1.8463 0.7832
4 H :pz 0.0000 0.0000 -0.0000 -0.0118 0.0128 0.0134 -0.0131
5 H :pz 0.0000 -0.0003 -0.0008 -0.0176 0.0271 -0.0842 0.0561
6 H :dxx 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684
7 H :dyy 0.0000 0.0000 0.0000 -0.0005 -0.0019 -0.0138 0.0684
8 H :dzz 0.0000 -0.0001 -0.0002 -0.0033 0.0017 -0.0272 0.0644
9 Cl :s -1.0000 -0.0007 -0.0001 0.0017 0.0004 -0.0156 -0.0058
10 Cl :s 0.0001 0.9949 -0.0038 0.0183 -0.0045 -0.0916 -0.0205
11 Cl :s 0.0004 -0.0105 0.0033 -0.8917 -0.2994 0.0923 0.0272
12 Cl :s -0.0000 0.0049 0.0008 -0.0050 0.0086 -0.1676 -0.1942
13 Cl :s -0.0002 -0.0028 -0.0008 0.0224 -0.1670 1.8901 0.9556
14 Cl :pz 0.0000 -0.0045 -1.0066 -0.0160 0.0362 0.1513 0.2228
15 Cl :pz -0.0001 -0.0027 -0.0251 0.0618 -0.6766 0.1370 0.6174
16 Cl :pz -0.0000 0.0003 0.0088 0.0131 -0.0353 -0.2271 -0.3262
17 Cl :pz 0.0000 0.0013 0.0112 -0.0133 0.0531 -1.0673 -1.0834
18 Cl :dxx -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018
19 Cl :dyy -0.0001 0.0010 -0.0005 0.0009 -0.0097 -0.0105 0.0018
20 Cl :dzz -0.0001 0.0016 0.0000 -0.0127 0.0266 -0.0351 -0.1004
21 Cl :dxx -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967
22 Cl :dyy -0.0000 0.0021 -0.0002 -0.0016 -0.0004 -0.1449 -0.0967
23 Cl :dzz -0.0000 0.0019 0.0003 -0.0086 0.0300 -0.1199 -0.2509
24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435
25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0007 0.0011 -0.0255 -0.0435
26 Cl :fzzz 0.0000 0.0001 0.0017 0.0029 -0.0064 -0.0355 -0.0321
Orbital 8 9 10 11 12 13 14
1 H :s -0.0729 -0.4334 -0.0000 -0.6880 1.3973 1.6695 4.5907
2 H :s 0.1967 0.2939 -0.0000 1.9699 2.0288 0.2580 -5.8423
3 H :s -0.6331 2.6962 -0.0000 -0.0043 -0.0196 0.9032 -1.9180
4 H :pz -0.0090 0.0078 -0.0000 0.0437 -0.0449 -0.0522 0.1043
5 H :pz 0.1217 0.5554 -0.0000 -0.5160 2.3932 1.7935 -1.2147
6 H :dxx -0.0017 -0.0087 -0.0043 -0.0743 0.0519 0.0791 0.3174
7 H :dyy -0.0017 -0.0087 0.0043 -0.0743 0.0519 0.0791 0.3174
8 H :dzz -0.0047 0.0644 -0.0000 -0.0530 0.1751 0.1498 0.2596
9 Cl :s -0.0246 0.0495 0.0000 0.0110 0.0989 -0.1713 0.0556
10 Cl :s -0.0784 0.2838 0.0000 0.0375 0.9002 -1.4434 0.4311
11 Cl :s -0.3791 0.7936 0.0000 0.0014 2.5483 -3.9685 1.0367
12 Cl :s -1.3482 1.1843 -0.0000 0.4802 -1.7596 2.1044 -0.4218
13 Cl :s 6.0198 -7.2231 0.0000 -2.1367 1.9690 -5.9208 1.8935
14 Cl :pz -0.5052 -0.8803 -0.0000 -0.4774 0.9433 1.0115 1.9259
15 Cl :pz -2.1309 -3.6393 -0.0000 -1.6034 3.7657 3.6538 5.9997
16 Cl :pz 0.7131 1.2515 0.0000 0.6754 -1.0420 -1.3042 -3.1915
17 Cl :pz 1.2797 3.6988 -0.0000 1.4666 -0.5134 -0.3438 -3.5142
18 Cl :dxx -0.2107 0.1684 -0.0816 0.1298 -0.3340 0.3805 -0.1273
19 Cl :dyy -0.2107 0.1684 0.0816 0.1298 -0.3340 0.3805 -0.1273
20 Cl :dzz -0.2195 0.1528 -0.0000 -0.0327 -0.2933 0.3601 0.0444
21 Cl :dxx -0.9751 0.9752 -0.4464 0.6175 -1.0086 1.7278 -0.3161
22 Cl :dyy -0.9751 0.9752 0.4464 0.6175 -1.0086 1.7278 -0.3161
23 Cl :dzz -1.0695 0.6568 -0.0000 -0.1364 -2.4716 0.7429 -0.0799
24 Cl :fxxz 0.0810 0.1303 0.0039 0.0780 -0.0262 -0.0932 -0.3451
25 Cl :fyyz 0.0810 0.1303 -0.0039 0.0780 -0.0262 -0.0932 -0.3451
26 Cl :fzzz 0.0848 0.1802 -0.0000 0.0668 0.0477 -0.0602 -0.5050
Orbital 15
1 H :s -4.6612
2 H :s 9.3412
3 H :s 0.9224
4 H :pz -0.0658
5 H :pz 2.9394
6 H :dxx -0.3081
7 H :dyy -0.3081
8 H :dzz -0.3289
9 Cl :s -0.0522
10 Cl :s -0.3250
11 Cl :s -0.5601
12 Cl :s -0.9328
13 Cl :s 1.7406
14 Cl :pz 5.5528
15 Cl :pz 18.3882
16 Cl :pz -7.9995
17 Cl :pz -6.7801
18 Cl :dxx -0.0526
19 Cl :dyy -0.0526
20 Cl :dzz -0.1853
21 Cl :dxx -0.5134
22 Cl :dyy -0.5134
23 Cl :dzz -1.9345
24 Cl :fxxz -0.7604
25 Cl :fyyz -0.7604
26 Cl :fzzz -0.7828
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122
2 H :px -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942
3 H :dxz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582
4 Cl :px 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201
5 Cl :px 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020
6 Cl :px -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250
7 Cl :px -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181
8 Cl :dxz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924
9 Cl :dxz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968
10 Cl :fxxx -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
11 Cl :fxyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
12 Cl :fxzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1465 -1.2823 -0.1318 0.0760
2 H :px -0.0000 -0.6796 0.8054 0.5619 0.5490
3 H :dxz 0.0000 0.0864 0.0639 0.7468 1.0518
4 Cl :px -0.0000 0.1920 0.4155 -2.5935 1.4784
5 Cl :px -0.0000 0.5852 1.6432 -10.5782 6.3469
6 Cl :px 0.0000 -0.3020 -0.5680 3.3241 -1.7881
7 Cl :px 0.0000 -0.0487 -0.8393 4.1807 -2.6403
8 Cl :dxz -0.0000 0.6132 -0.0647 0.0621 0.1188
9 Cl :dxz 0.0000 -0.7267 0.1462 0.4095 0.4954
10 Cl :fxxx -0.2041 -0.1708 -0.1665 0.9310 -0.5227
11 Cl :fxyy 0.6124 -0.1708 -0.1665 0.9310 -0.5227
12 Cl :fxzz -0.0000 0.5542 -0.0112 0.5651 -1.0282
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 0.0059 -0.0054 0.0350 -0.1003 0.0041 0.1122
2 H :py -0.0000 0.0250 0.0093 -0.4818 1.3140 -0.1199 0.0942
3 H :dyz -0.0001 0.0034 -0.0010 0.0033 0.0211 -0.0176 0.1582
4 Cl :py 1.0058 -0.0105 1.2897 0.0458 -0.0852 3.8939 -0.0201
5 Cl :py 0.0181 0.9363 5.0676 0.2178 -0.3750 12.3042 -0.1020
6 Cl :py -0.0084 0.0146 -1.8073 -0.0624 0.1129 -6.0101 0.0250
7 Cl :py -0.0086 0.0412 -3.4000 0.0790 -0.2630 -5.4041 0.0181
8 Cl :dyz -0.0005 -0.0056 -0.0053 0.1541 0.1149 0.0046 -1.0924
9 Cl :dyz 0.0002 -0.0110 0.0082 0.6074 0.9026 -0.0695 0.8968
10 Cl :fxxy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
11 Cl :fyyy -0.0014 0.0008 -0.2018 -0.0078 0.0075 -0.7105 -0.0544
12 Cl :fyzz -0.0013 0.0055 -0.1991 -0.0035 0.0082 -0.7249 0.2113
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1465 -1.2823 -0.1318 0.0760
2 H :py 0.0000 -0.6796 0.8054 0.5619 0.5490
3 H :dyz -0.0000 0.0864 0.0639 0.7468 1.0518
4 Cl :py 0.0000 0.1920 0.4155 -2.5935 1.4784
5 Cl :py 0.0000 0.5852 1.6432 -10.5782 6.3469
6 Cl :py -0.0000 -0.3020 -0.5680 3.3241 -1.7881
7 Cl :py -0.0000 -0.0487 -0.8393 4.1807 -2.6403
8 Cl :dyz -0.0000 0.6132 -0.0647 0.0621 0.1188
9 Cl :dyz 0.0000 -0.7267 0.1462 0.4095 0.4954
10 Cl :fxxy 0.6124 -0.1708 -0.1665 0.9310 -0.5227
11 Cl :fyyy -0.2041 -0.1708 -0.1665 0.9310 -0.5227
12 Cl :fyzz 0.0000 0.5542 -0.0112 0.5651 -1.0282
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0085 0.0209 -0.2006 1.0103
2 Cl :dxy 0.1632 -1.2348 -0.0357 0.0675
3 Cl :dxy 0.8928 0.8649 0.0617 -0.1827
4 Cl :fxyz -0.0078 -0.0148 0.9411 0.3939
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 08:35:01 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 -104.8496
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5737
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0409
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0386
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0386
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 : -460.3112152370022727
Iter. 1: Coupled cluster CC2 energy : -460.3111941659099102
Iter. 2: Coupled cluster CC2 energy : -460.3117536292118075
Iter. 3: Coupled cluster CC2 energy : -460.3118082632840355
Iter. 4: Coupled cluster CC2 energy : -460.3118033417510446
Iter. 5: Coupled cluster CC2 energy : -460.3118029888760248
Iter. 6: Coupled cluster CC2 energy : -460.3118031154836558
Iter. 7: Coupled cluster CC2 energy : -460.3118030844013333
Iter. 8: Coupled cluster CC2 energy : -460.3118030854918743
CC2 energy converged to within 0.10D-07 is -460.311803085492
Final 2-norm of the CC vector function: 6.53937644D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1070850805
Total MP2 energy: -460.3112152370
Total CC2 energy: -460.3118030855
+--------------------------------------------+
! 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. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4766699187 12.9708482996
2 0.6097957808 16.5933872802
3 0.6313702345 17.1804580299
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.835133166771584
@@ 1 2 -459.702007304719643
@@ 1 3 -459.680432850986278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0060 %
Double Excitation Contribution : 2.9940 %
||T1||/||T2|| : 5.6921
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 | | 0.952583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.041997 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.045537 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.049683 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.041945 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.038448 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.041945 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.038448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196983
Printed all double excitations greater than 0.034606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8217 %
Double Excitation Contribution : 2.1783 %
||T1||/||T2|| : 6.7013
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 | | 0.694722 |
| 3 3 | 1 1 | 53 | | -0.694722 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041792 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0925 %
Double Excitation Contribution : 2.9075 %
||T1||/||T2|| : 5.7788
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 | | -0.842045 |
| 2 2 | 2 1 | 44 | | 0.316758 |
| 3 3 | 2 1 | 54 | | 0.316758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.047836 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.039807 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.039807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034103
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3871308722 10.5343669028
2 0.5592492241 15.2179455061
3 0.5734864276 15.6053595201
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.924672213299175
@@ 1 2 -459.752553861392698
@@ 1 3 -459.738316657911412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3645 %
Double Excitation Contribution (+/-): 0.1749 % / 0.4606 %
||T1||/||T2|| : 12.5038
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 | | 0.892860 |
| 1 1 | 2 2 | 23 | | 0.359827 |
| 1 1 | 4 2 | 25 | | 0.223981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.019816 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017887 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5025 %
Double Excitation Contribution (+/-): 0.1913 % / 0.3061 %
||T1||/||T2|| : 14.1429
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 | | 0.675678 |
| 3 3 | 1 1 | 53 | | 0.675678 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3284 %
Double Excitation Contribution (+/-): 0.1943 % / 0.4773 %
||T1||/||T2|| : 12.1615
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 | | 0.316407 |
| 1 1 | 2 2 | 23 | | -0.679315 |
| 2 2 | 2 1 | 44 | | -0.419631 |
| 3 3 | 2 1 | 54 | | -0.419631 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016551 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016390
*******************************************************************************
--------------------------
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 0.3053136129 8.3080060263
2 0.4761426130 12.9564995819
3 0.5633726346 15.3301492121
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.006489472549049
@@ 2 2 -459.835660472462621
@@ 2 3 -459.748430450941100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8356 %
Double Excitation Contribution : 3.1644 %
||T1||/||T2|| : 5.5319
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 | | 0.945352 |
| 1 2 | 2 1 | 22 | | 0.210536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.057257 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.037984 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.051134 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.042326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution : 3.0629 %
||T1||/||T2|| : 5.6258
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 | | -0.210723 |
| 1 2 | 2 1 | 22 | | 0.930404 |
| 1 2 | 3 1 | 23 | | 0.199460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.039707 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040761 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.060026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1238 %
Double Excitation Contribution : 2.8762 %
||T1||/||T2|| : 5.8110
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 | | -0.202088 |
| 1 2 | 3 1 | 23 | | 0.959200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.067649 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.034902 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.047744 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033919
*******************************************************************************
--------------------------
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 0.2819032965 7.6709789102
2 0.4505471150 12.2600106502
3 0.5474209813 14.8960826457
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.029899789024455
@@ 2 2 -459.861255970520915
@@ 2 3 -459.764382104230720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1394 %
Double Excitation Contribution (+/-): 0.2107 % / 0.6500 %
||T1||/||T2|| : 10.7328
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 | | 0.931326 |
| 1 2 | 2 1 | 22 | | 0.285584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.024769 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.026229 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.019625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1273 %
Double Excitation Contribution (+/-): 0.2426 % / 0.6301 %
||T1||/||T2|| : 10.6576
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 | | -0.277033 |
| 1 2 | 2 1 | 22 | | 0.905968 |
| 1 2 | 3 1 | 23 | | 0.267340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.021780 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019540 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.2217 % / 0.6141 %
||T1||/||T2|| : 10.8928
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 | | -0.259031 |
| 1 2 | 3 1 | 23 | | 0.951891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.024899 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018284
*******************************************************************************
--------------------------
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 0.3053136129 8.3080060263
2 0.4761426130 12.9564995819
3 0.5633726346 15.3301492121
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.006489472549049
@@ 3 2 -459.835660472462621
@@ 3 3 -459.748430450941157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8356 %
Double Excitation Contribution : 3.1644 %
||T1||/||T2|| : 5.5319
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 | | 0.945352 |
| 1 3 | 2 1 | 26 | | 0.210536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.037984 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.042326 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.051134 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.057257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9371 %
Double Excitation Contribution : 3.0629 %
||T1||/||T2|| : 5.6258
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 | | -0.210723 |
| 1 3 | 2 1 | 26 | | 0.930404 |
| 1 3 | 3 1 | 27 | | 0.199460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040761 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.039707 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.060026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1238 %
Double Excitation Contribution : 2.8762 %
||T1||/||T2|| : 5.8110
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 | | -0.202088 |
| 1 3 | 3 1 | 27 | | 0.959200 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.034902 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.047744 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.067649 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033919
*******************************************************************************
--------------------------
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 0.2819032965 7.6709789102
2 0.4505471150 12.2600106502
3 0.5474209813 14.8960826457
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.029899789024455
@@ 3 2 -459.861255970520915
@@ 3 3 -459.764382104230720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1394 %
Double Excitation Contribution (+/-): 0.2107 % / 0.6500 %
||T1||/||T2|| : 10.7328
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 | | 0.931326 |
| 1 3 | 2 1 | 26 | | 0.285584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.019625 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.026229 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.024769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1273 %
Double Excitation Contribution (+/-): 0.2426 % / 0.6301 %
||T1||/||T2|| : 10.6576
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 | | -0.277033 |
| 1 3 | 2 1 | 26 | | 0.905968 |
| 1 3 | 3 1 | 27 | | 0.267340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019540 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.021780 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.2217 % / 0.6141 %
||T1||/||T2|| : 10.8928
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 | | -0.259031 |
| 1 3 | 3 1 | 27 | | 0.951891 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023433 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.024899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018284
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 9
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 0.6097959966 16.5933931542
2 0.6122208009 16.6593754359
3 0.6486411506 17.6504235625
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.702007088854941
@@ 4 2 -459.699582284546409
@@ 4 3 -459.663161934922357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4131 %
Double Excitation Contribution : 2.5869 %
||T1||/||T2|| : 6.1365
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 | | 0.693260 |
| 3 2 | 1 1 | 9 | | 0.693278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044733 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.038672 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.038671 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5408 %
Double Excitation Contribution : 2.4592 %
||T1||/||T2|| : 6.2979
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 | | -0.690430 |
| 3 2 | 1 1 | 9 | | 0.690432 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036277 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036277 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036277 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6623 %
Double Excitation Contribution : 2.3377 %
||T1||/||T2|| : 6.4635
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 | | -0.690106 |
| 3 2 | 2 1 | 10 | | 0.690095 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.031045 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031046 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031047 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.031047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030579
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 9
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 0.5894176242 16.0388694320
2 0.6140226075 16.7084050853
3 0.6197973906 16.8655449291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.722385461302110
@@ 4 2 -459.697780478027994
@@ 4 3 -459.692005694850934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3277 %
Double Excitation Contribution (+/-): 0.1731 % / 0.4992 %
||T1||/||T2|| : 12.1548
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 | | 0.691435 |
| 3 2 | 1 1 | 9 | | 0.691436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016730 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2157 %
Double Excitation Contribution (+/-): 0.1762 % / 0.6080 %
||T1||/||T2|| : 11.2476
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 | | -0.697022 |
| 3 2 | 1 1 | 9 | | 0.697023 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021419 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4153 %
Double Excitation Contribution (+/-): 0.1441 % / 0.4406 %
||T1||/||T2|| : 13.0395
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 | | 0.688615 |
| 3 2 | 2 1 | 10 | | 0.688600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004272 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003316 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004271 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005552 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003317 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005553 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003237 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004630 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.004127 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008109 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005599 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014385 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003158 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004042 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003221 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.004299 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | (-) 528 | -0.003313 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003401 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.004201 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006753 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005599 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014385 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003401 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.004200 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003158 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006753 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003236 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.004129 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004630 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008109 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004041 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003221 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.004300 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | (-) 1632 | -0.003313 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003263 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.006349 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.006917 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.003479 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.004156 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.003600 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004132 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | -0.004513 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | 0.004614 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003272 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | -0.004446 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003272 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.006919 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003265 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.004157 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004130 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.003087 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.004339 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | 0.003440 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | -0.004446 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.003087 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004641 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.004339 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | -0.003441 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | -0.003521 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | 0.004614 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.003287 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.003114 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006588 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008473 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.003379 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004198 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003624 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005879 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | 0.004370 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.006213 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.003340 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.005498 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.003302 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.010350 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | -0.004245 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.004058 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003060 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004034 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.003302 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.004338 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005242 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.008622 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.005624 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007751 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004965 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.003137 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.003630 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005707 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.004924 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003135 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.004043 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.004055 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.005278 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | -0.004599 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.004960 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | 0.003071 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.005702 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.005513 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.008552 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.005242 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.007506 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | 0.003382 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.004966 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003726 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | 0.003869 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.003338 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.003291 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.004338 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005242 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.003114 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006588 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008473 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.003380 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.004044 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.004056 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004198 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.004058 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.005513 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.008552 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.005243 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.007506 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | 0.003382 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003624 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005879 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.004966 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004034 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.005499 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.005278 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | -0.004597 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.008625 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.005625 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007751 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004964 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.003138 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.003629 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005705 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.004924 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.003135 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | 0.003071 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.005702 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.010350 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | -0.004244 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | 0.004369 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.004960 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.006213 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003060 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003726 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | 0.003869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003059
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 : -460.3118030854918743
Iter. 1: Coupled cluster CCSD energy : -460.3268330174453240
Iter. 2: Coupled cluster CCSD energy : -460.3312019560170256
Iter. 3: Coupled cluster CCSD energy : -460.3312058989979505
Iter. 4: Coupled cluster CCSD energy : -460.3312129179612953
Iter. 5: Coupled cluster CCSD energy : -460.3312128884678600
Iter. 6: Coupled cluster CCSD energy : -460.3312133140603351
Iter. 7: Coupled cluster CCSD energy : -460.3312136145849536
Iter. 8: Coupled cluster CCSD energy : -460.3312135693343521
Iter. 9: Coupled cluster CCSD energy : -460.3312135626139252
CCSD energy converged to within 0.10D-07 is -460.331213562614
Final 2-norm of the CC vector function: 4.55102271D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3118030855
Total CCSD energy: -460.3312135626
+--------------------------------------------+
! 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 0.4728963784 12.8681650431
2 0.6043101712 16.4441162518
3 0.6251842455 17.0121287068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.858317184253565
@@ 1 2 -459.726903391364885
@@ 1 3 -459.706029317095329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5601 %
Double Excitation Contribution : 4.4399 %
||T1||/||T2|| : 4.6393
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 | | 0.942424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047330 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.057568 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.058677 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.043183 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.045407 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.045407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5713 %
Double Excitation Contribution : 3.4287 %
||T1||/||T2|| : 5.3071
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 | | 0.689844 |
| 3 3 | 1 1 | 53 | | -0.689844 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.051735 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.051735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4047 %
Double Excitation Contribution : 4.5953 %
||T1||/||T2|| : 4.5564
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 | | -0.831442 |
| 2 2 | 2 1 | 44 | | 0.314981 |
| 3 3 | 2 1 | 54 | | 0.314981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.059807 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.045031 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.045031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042873
--------------------------
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 0.3838864312 10.4460811731
2 0.5572215334 15.1627692359
3 0.5701765440 15.5152930061
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.947327131388704
@@ 1 2 -459.773992029194915
@@ 1 3 -459.761037018620641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1038 %
Double Excitation Contribution (+/-): 0.1803 % / 0.7159 %
||T1||/||T2|| : 10.5159
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 | | 0.890389 |
| 1 1 | 2 2 | 23 | | 0.361845 |
| 1 1 | 4 2 | 25 | | 0.226329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024108 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020249 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3065 %
Double Excitation Contribution (+/-): 0.2321 % / 0.4614 %
||T1||/||T2|| : 11.9665
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 | | 0.669835 |
| 3 3 | 1 1 | 53 | | 0.669835 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0780 %
Double Excitation Contribution (+/-): 0.2005 % / 0.7216 %
||T1||/||T2|| : 10.3661
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 | | 0.318754 |
| 1 1 | 2 2 | 23 | | -0.683291 |
| 2 2 | 2 1 | 44 | | -0.404309 |
| 3 3 | 2 1 | 54 | | -0.404309 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.019992 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.019992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019204
*******************************************************************************
--------------------------
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 0.3015194565 8.2047617764
2 0.4723499258 12.8532953113
3 0.5583536521 15.1935757521
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.029694106157592
@@ 2 2 -459.858863636858587
@@ 2 3 -459.772859910521618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2987 %
Double Excitation Contribution : 4.7013 %
||T1||/||T2|| : 4.5023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.933872 |
| 1 2 | 2 1 | 22 | | 0.221377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.074290 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.044815 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.053318 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.056627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6933 %
Double Excitation Contribution : 4.3067 %
||T1||/||T2|| : 4.7138
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 | | -0.224471 |
| 1 2 | 2 1 | 22 | | 0.917947 |
| 1 2 | 3 1 | 23 | | 0.210644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.046660 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.069231 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.043399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7801 %
Double Excitation Contribution : 4.2199 %
||T1||/||T2|| : 4.7641
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 | | -0.212708 |
| 1 2 | 3 1 | 23 | | 0.949334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.081744 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.052402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041085
*******************************************************************************
--------------------------
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 0.2793633366 7.6018630858
2 0.4480015148 12.1907413456
3 0.5435522787 14.7908098929
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.051850226034333
@@ 2 2 -459.883212047824713
@@ 2 3 -459.787661283951934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8378 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9720 %
||T1||/||T2|| : 9.2220
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 | | 0.926870 |
| 1 2 | 2 1 | 22 | | 0.292737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031987 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8791 %
||T1||/||T2|| : 9.4858
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 | | -0.283120 |
| 1 2 | 2 1 | 22 | | 0.899943 |
| 1 2 | 3 1 | 23 | | 0.277286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.022289 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.022794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2117 % / 0.9171 %
||T1||/||T2|| : 9.3589
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 | | -0.268204 |
| 1 2 | 3 1 | 23 | | 0.947590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.022778 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.029996 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.027062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
*******************************************************************************
--------------------------
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 0.3015194565 8.2047617764
2 0.4723499258 12.8532953113
3 0.5583536521 15.1935757521
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.029694106157592
@@ 3 2 -459.858863636858587
@@ 3 3 -459.772859910521618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2987 %
Double Excitation Contribution : 4.7013 %
||T1||/||T2|| : 4.5023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.933872 |
| 1 3 | 2 1 | 26 | | 0.221377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.053318 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.056627 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.074290 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.044815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195242
Printed all double excitations greater than 0.043365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6933 %
Double Excitation Contribution : 4.3067 %
||T1||/||T2|| : 4.7138
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 | | -0.224471 |
| 1 3 | 2 1 | 26 | | 0.917947 |
| 1 3 | 3 1 | 27 | | 0.210644 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.043399 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.046660 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.069231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7801 %
Double Excitation Contribution : 4.2199 %
||T1||/||T2|| : 4.7641
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 | | -0.212708 |
| 1 3 | 3 1 | 27 | | 0.949334 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.052402 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.081744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041085
*******************************************************************************
--------------------------
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 0.2793633366 7.6018630858
2 0.4480015148 12.1907413456
3 0.5435522787 14.7908098929
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.051850226034333
@@ 3 2 -459.883212047824713
@@ 3 3 -459.787661283951934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8378 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9720 %
||T1||/||T2|| : 9.2220
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 | | 0.926870 |
| 1 3 | 2 1 | 26 | | 0.292737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029673 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8791 %
||T1||/||T2|| : 9.4858
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 | | -0.283120 |
| 1 3 | 2 1 | 26 | | 0.899943 |
| 1 3 | 3 1 | 27 | | 0.277286 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.022289 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.022794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2117 % / 0.9171 %
||T1||/||T2|| : 9.3589
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 | | -0.268204 |
| 1 3 | 3 1 | 27 | | 0.947590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.022778 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.027062 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.029996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
*******************************************************************************
--------------------------
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 0.6043101488 16.4441156416
2 0.6062975155 16.4981946400
3 0.6410688458 17.4443706676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.726903413789444
@@ 4 2 -459.724916047105637
@@ 4 3 -459.690144716833288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9495 %
Double Excitation Contribution : 4.0505 %
||T1||/||T2|| : 4.8671
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 | | 0.687620 |
| 3 2 | 1 1 | 9 | | 0.687620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057197 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045940 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.045940 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1328 %
Double Excitation Contribution : 3.8672 %
||T1||/||T2|| : 4.9858
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 | | -0.684675 |
| 3 2 | 1 1 | 9 | | 0.684675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.043348 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.043348 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043348 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.043348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1105 %
Double Excitation Contribution : 3.8895 %
||T1||/||T2|| : 4.9709
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 | | -0.683658 |
| 3 2 | 2 1 | 10 | | 0.683657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009842 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009842 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011081 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011081 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009772 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009772 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012266 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.019053 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009545 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039299 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.015873 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009368 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039299 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009368 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.013715 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018315 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.013715 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018315 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039299 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.013715 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009368 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018315 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012266 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009545 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.019053 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039299 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.013715 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.015873 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009368 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018315 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.024005 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.014106 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.013416 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.024005 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.014106 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.013416 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008278 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.009727 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.024005 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.024005 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.014106 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.014106 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.013416 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.013416 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008278 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.009727 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008278 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008278 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.009727 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.009727 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011656 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.008439 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013636 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.008935 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026445 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.011233 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011656 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.014189 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008103 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.016410 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026445 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.010712 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008067 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.008438 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.028745 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.010848 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011262 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008620 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016634 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008863 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | -0.007908 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016634 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.008438 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026445 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.010712 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011656 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.013738 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.016319 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.011139 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009863 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.010818 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.010712 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009562 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010783 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.011311 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.010848 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016634 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.020953 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.017938 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009039 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016634 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008231 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011499 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008067 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.008438 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013636 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.013738 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.016319 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.008936 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026445 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.011233 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009562 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011656 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011262 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008620 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016634 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010783 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.020953 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.017938 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.014189 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009039 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008863 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | 0.007908 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.011311 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.010848 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.011139 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009863 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.010818 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.010712 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016634 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.028745 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.010848 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008103 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.016410 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016634 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016634 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008231 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.007889
*******************************************************************************
--------------------------
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 0.5857543138 15.9391856866
2 0.6074192317 16.5287180916
3 0.6152137190 16.7408168792
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.745459248772477
@@ 4 2 -459.723794330866383
@@ 4 3 -459.715999843603299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0577 %
Double Excitation Contribution (+/-): 0.1694 % / 0.7729 %
||T1||/||T2|| : 10.2530
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 | | 0.689804 |
| 3 2 | 1 1 | 9 | | 0.689804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020212 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8135 %
Double Excitation Contribution (+/-): 0.1802 % / 1.0063 %
||T1||/||T2|| : 9.1258
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 | | -0.695209 |
| 3 2 | 1 1 | 9 | | 0.695209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027237 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7462 %
||T1||/||T2|| : 10.5932
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 | | 0.687370 |
| 3 2 | 2 1 | 10 | | 0.687370 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019838 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018796
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 : -460.3312135626139252
Iter. 1: Coupled cluster CC3 energy : -460.3386094109467876
Iter. 2: Coupled cluster CC3 energy : -460.3389942197137543
Iter. 3: Coupled cluster CC3 energy : -460.3390969000307109
Iter. 4: Coupled cluster CC3 energy : -460.3391019309411831
Iter. 5: Coupled cluster CC3 energy : -460.3391009633248245
Iter. 6: Coupled cluster CC3 energy : -460.3391009308089679
Iter. 7: Coupled cluster CC3 energy : -460.3391009231813200
CC3 energy converged to within 0.10D-07 is -460.339100923181
Final 2-norm of the CC vector function: 3.39562083D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3312135626
Total CC3 energy: -460.3391009232
+--------------------------------------------+
! 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= 0.625184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4703266338 12.7982387356
2 0.6023620761 16.3911058853
3 0.6233664005 16.9626626271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.868774289414660
@@ 1 2 -459.736738847116783
@@ 1 3 -459.715734522697630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6972 %
Double Excitation Contribution : 5.3028 %
||T1||/||T2|| : 4.2259
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 | | 0.938600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051262 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066857 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064221 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047909 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049646 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9765 %
Double Excitation Contribution : 4.0235 %
||T1||/||T2|| : 4.8841
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 | | 0.688065 |
| 3 3 | 1 1 | 53 | | -0.688065 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055734 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5697 %
Double Excitation Contribution : 5.4303 %
||T1||/||T2|| : 4.1732
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 | | -0.830277 |
| 2 2 | 2 1 | 44 | | 0.311013 |
| 3 3 | 2 1 | 54 | | 0.311013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.064568 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.046703 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.048599 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.048599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046606
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= 0.623366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470328 12.798273
2 0.602363 16.391138
3 0.623368 16.962708
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 -459.715732860164053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6972 %
Double Excitation Contribution : 5.3028 %
||T1||/||T2|| : 4.2259
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 | | 0.938600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051262 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066857 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064221 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047908 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049646 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9765 %
Double Excitation Contribution : 4.0235 %
||T1||/||T2|| : 4.8841
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 | | 0.688065 |
| 3 3 | 1 1 | 53 | | -0.688065 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055734 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5697 %
Double Excitation Contribution : 5.4303 %
||T1||/||T2|| : 4.1732
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 | | -0.830277 |
| 2 2 | 2 1 | 44 | | 0.311013 |
| 3 3 | 2 1 | 54 | | 0.311013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.064568 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.046703 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.048599 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.048599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046606
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= 0.602363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470358 12.799089
2 0.602391 16.391883
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.736710301193966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7042 %
Double Excitation Contribution : 5.2958 %
||T1||/||T2|| : 4.2288
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 | | 0.938641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051229 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066785 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.064170 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047887 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049607 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9812 %
Double Excitation Contribution : 4.0188 %
||T1||/||T2|| : 4.8870
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 | | 0.688082 |
| 3 3 | 1 1 | 53 | | -0.688082 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.055695 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.055695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040094
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470535 12.803904
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470535 12.803901
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 -459.868566214316445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7533 %
Double Excitation Contribution : 5.2467 %
||T1||/||T2|| : 4.2497
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 | | 0.938912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051032 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.066210 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.063886 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.047650 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049411 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045811
--------------------------
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= 0.570177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3833858885 10.4324607134
2 0.5563780268 15.1398162544
3 0.5691860256 15.4883396293
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.955715034652997
@@ 1 2 -459.782722896336793
@@ 1 3 -459.769914897589501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9589 %
Double Excitation Contribution (+/-): 0.2105 % / 0.8306 %
||T1||/||T2|| : 9.7495
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 | | 0.890531 |
| 1 1 | 2 2 | 23 | | 0.360251 |
| 1 1 | 4 2 | 25 | | 0.225573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026265 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021984 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2053 %
Double Excitation Contribution (+/-): 0.2701 % / 0.5247 %
||T1||/||T2|| : 11.1727
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 | | 0.668776 |
| 3 3 | 1 1 | 53 | | 0.668776 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2387 % / 0.8365 %
||T1||/||T2|| : 9.5920
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 | | 0.320221 |
| 1 1 | 2 2 | 23 | | -0.695081 |
| 2 2 | 2 1 | 44 | | -0.389826 |
| 3 3 | 2 1 | 54 | | -0.389826 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021613 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
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= 0.569186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383386 10.432454
2 0.556378 15.139818
3 0.569186 15.488337
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 -459.769914990416908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9589 %
Double Excitation Contribution (+/-): 0.2105 % / 0.8306 %
||T1||/||T2|| : 9.7495
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 | | 0.890531 |
| 1 1 | 2 2 | 23 | | 0.360250 |
| 1 1 | 4 2 | 25 | | 0.225573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026265 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021984 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2053 %
Double Excitation Contribution (+/-): 0.2701 % / 0.5247 %
||T1||/||T2|| : 11.1727
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 | | 0.668776 |
| 3 3 | 1 1 | 53 | | 0.668776 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2387 % / 0.8365 %
||T1||/||T2|| : 9.5920
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 | | 0.320219 |
| 1 1 | 2 2 | 23 | | -0.695082 |
| 2 2 | 2 1 | 44 | | -0.389827 |
| 3 3 | 2 1 | 54 | | -0.389827 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.021613 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.021613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
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= 0.556378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383382 10.432368
2 0.556379 15.139838
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.782722094754718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9589 %
Double Excitation Contribution (+/-): 0.2105 % / 0.8306 %
||T1||/||T2|| : 9.7495
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 | | 0.890532 |
| 1 1 | 2 2 | 23 | | 0.360250 |
| 1 1 | 4 2 | 25 | | 0.225573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026265 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021984 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2053 %
Double Excitation Contribution (+/-): 0.2701 % / 0.5247 %
||T1||/||T2|| : 11.1727
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 | | 0.668776 |
| 3 3 | 1 1 | 53 | | 0.668776 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.030824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017829
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383521 10.436132
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383521 10.436132
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 -459.955580106329649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9687 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8229 %
||T1||/||T2|| : 9.7961
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 | | 0.890588 |
| 1 1 | 2 2 | 23 | | 0.360234 |
| 1 1 | 4 2 | 25 | | 0.225584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.026126 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021881 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020311
*******************************************************************************
--------------------------
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= 0.558354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984948700 8.1224585918
2 0.4702946354 12.7973680154
3 0.5560109811 15.1298284319
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.040606053198587
@@ 2 2 -459.868806287795167
@@ 2 3 -459.783089942073957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3976 %
Double Excitation Contribution : 5.6024 %
||T1||/||T2|| : 4.1048
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 | | 0.928513 |
| 1 2 | 2 1 | 22 | | 0.223705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.088482 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050217 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057670 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062903 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9148 %
Double Excitation Contribution : 5.0852 %
||T1||/||T2|| : 4.3203
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 | | -0.224463 |
| 1 2 | 2 1 | 22 | | 0.914085 |
| 1 2 | 3 1 | 23 | | 0.209994 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.056419 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046777 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.076929 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.047022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0483 %
Double Excitation Contribution : 4.9517 %
||T1||/||T2|| : 4.3812
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 | | -0.213931 |
| 1 2 | 3 1 | 23 | | 0.945296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.048912 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088702 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044505
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= 0.556011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298497 8.122522
2 0.470296 12.797395
3 0.556013 15.129871
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 -459.783088385371457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3976 %
Double Excitation Contribution : 5.6024 %
||T1||/||T2|| : 4.1048
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 | | 0.928515 |
| 1 2 | 2 1 | 22 | | 0.223697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.088482 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050217 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057670 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062903 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9148 %
Double Excitation Contribution : 5.0852 %
||T1||/||T2|| : 4.3203
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 | | -0.224452 |
| 1 2 | 2 1 | 22 | | 0.914088 |
| 1 2 | 3 1 | 23 | | 0.209992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.056419 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046777 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.076929 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.047022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0483 %
Double Excitation Contribution : 4.9517 %
||T1||/||T2|| : 4.3812
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 | | -0.213924 |
| 1 2 | 3 1 | 23 | | 0.945297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.048912 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.088702 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.058957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044505
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= 0.470296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298624 8.125984
2 0.470383 12.799778
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.868717704767221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4307 %
Double Excitation Contribution : 5.5693 %
||T1||/||T2|| : 4.1177
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 | | 0.928743 |
| 1 2 | 2 1 | 22 | | 0.223516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.087926 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050051 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057537 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062615 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9440 %
Double Excitation Contribution : 5.0560 %
||T1||/||T2|| : 4.3334
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 | | -0.224350 |
| 1 2 | 2 1 | 22 | | 0.914274 |
| 1 2 | 3 1 | 23 | | 0.209985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.056058 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046528 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.076616 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044971
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298867 8.132582
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298867 8.132576
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 -460.040234245156682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4884 %
Double Excitation Contribution : 5.5116 %
||T1||/||T2|| : 4.1405
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 | | 0.929130 |
| 1 2 | 2 1 | 22 | | 0.223236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.086951 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.049750 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.057303 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.062134 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.047143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046954
*******************************************************************************
--------------------------
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= 0.543552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2773304949 7.5465466508
2 0.4466173150 12.1530753546
3 0.5416274223 14.7384318877
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.061770428247939
@@ 2 2 -459.892483608134114
@@ 2 3 -459.797473500850515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6160 %
Double Excitation Contribution (+/-): 0.2294 % / 1.1546 %
||T1||/||T2|| : 8.4413
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 | | 0.925525 |
| 1 2 | 2 1 | 22 | | 0.293205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.038149 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023644 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2795 % / 1.0472 %
||T1||/||T2|| : 8.6241
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 | | -0.282307 |
| 1 2 | 2 1 | 22 | | 0.899752 |
| 1 2 | 3 1 | 23 | | 0.275509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.024237 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.026560 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.023606 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2585 % / 1.1066 %
||T1||/||T2|| : 8.5004
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 | | -0.268110 |
| 1 2 | 3 1 | 23 | | 0.946472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.030969 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.032870 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
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= 0.541627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277330 7.546530
2 0.446616 12.153035
3 0.541627 14.738414
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 -459.797474170342241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6160 %
Double Excitation Contribution (+/-): 0.2294 % / 1.1546 %
||T1||/||T2|| : 8.4412
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 | | 0.925528 |
| 1 2 | 2 1 | 22 | | 0.293196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.038150 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023644 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2795 % / 1.0472 %
||T1||/||T2|| : 8.6241
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 | | -0.282296 |
| 1 2 | 2 1 | 22 | | 0.899757 |
| 1 2 | 3 1 | 23 | | 0.275504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.024237 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.026560 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.023606 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2585 % / 1.1066 %
||T1||/||T2|| : 8.5004
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 | | -0.268103 |
| 1 2 | 3 1 | 23 | | 0.946475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.030969 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.032870 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.030377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
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= 0.446616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277443 7.549600
2 0.446688 12.154999
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.892412901328612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6249 %
Double Excitation Contribution (+/-): 0.2278 % / 1.1473 %
||T1||/||T2|| : 8.4690
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 | | 0.925634 |
| 1 2 | 2 1 | 22 | | 0.293048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.037890 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023564 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6830 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0401 %
||T1||/||T2|| : 8.6562
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 | | -0.282204 |
| 1 2 | 2 1 | 22 | | 0.899846 |
| 1 2 | 3 1 | 23 | | 0.275483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.024033 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.026386 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.023475 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022952
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277633 7.554782
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277633 7.554783
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 -460.061467756507511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6392 %
Double Excitation Contribution (+/-): 0.2254 % / 1.1355 %
||T1||/||T2|| : 8.5138
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 | | 0.925787 |
| 1 2 | 2 1 | 22 | | 0.292840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.037441 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.023421 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.032849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023331
*******************************************************************************
--------------------------
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= 0.558354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984948700 8.1224585918
2 0.4702946354 12.7973680154
3 0.5560109811 15.1298284319
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.040606053198587
@@ 3 2 -459.868806287795167
@@ 3 3 -459.783089942073957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3976 %
Double Excitation Contribution : 5.6024 %
||T1||/||T2|| : 4.1048
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 | | 0.928513 |
| 1 3 | 2 1 | 26 | | 0.223705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057670 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047965 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062903 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.088482 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9148 %
Double Excitation Contribution : 5.0852 %
||T1||/||T2|| : 4.3203
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 | | -0.224463 |
| 1 3 | 2 1 | 26 | | 0.914085 |
| 1 3 | 3 1 | 27 | | 0.209994 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046777 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.047022 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.056419 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.076929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0483 %
Double Excitation Contribution : 4.9517 %
||T1||/||T2|| : 4.3812
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 | | -0.213931 |
| 1 3 | 3 1 | 27 | | 0.945296 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.048912 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058957 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044505
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= 0.556011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298497 8.122522
2 0.470296 12.797395
3 0.556013 15.129871
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 -459.783088385371457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3976 %
Double Excitation Contribution : 5.6024 %
||T1||/||T2|| : 4.1048
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 | | 0.928515 |
| 1 3 | 2 1 | 26 | | 0.223697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057670 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047966 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062903 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.088482 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9148 %
Double Excitation Contribution : 5.0852 %
||T1||/||T2|| : 4.3203
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 | | -0.224452 |
| 1 3 | 2 1 | 26 | | 0.914088 |
| 1 3 | 3 1 | 27 | | 0.209992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046777 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.047022 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.056419 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.076929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0483 %
Double Excitation Contribution : 4.9517 %
||T1||/||T2|| : 4.3812
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 | | -0.213924 |
| 1 3 | 3 1 | 27 | | 0.945297 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.048912 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.058957 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.088702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194985
Printed all double excitations greater than 0.044505
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= 0.470296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298624 8.125984
2 0.470383 12.799778
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.868717704767221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4307 %
Double Excitation Contribution : 5.5693 %
||T1||/||T2|| : 4.1177
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 | | 0.928743 |
| 1 3 | 2 1 | 26 | | 0.223516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057537 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047659 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062615 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.087926 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9440 %
Double Excitation Contribution : 5.0560 %
||T1||/||T2|| : 4.3334
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 | | -0.224350 |
| 1 3 | 2 1 | 26 | | 0.914274 |
| 1 3 | 3 1 | 27 | | 0.209985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046528 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046928 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.056058 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.076616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044971
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298867 8.132582
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298867 8.132576
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 -460.040234245156682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4884 %
Double Excitation Contribution : 5.5116 %
||T1||/||T2|| : 4.1405
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 | | 0.929130 |
| 1 3 | 2 1 | 26 | | 0.223236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.057303 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.047143 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.062134 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.086951 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.049750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046954
*******************************************************************************
--------------------------
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= 0.543552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2773304949 7.5465466508
2 0.4466173150 12.1530753546
3 0.5416274223 14.7384318877
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.061770428247939
@@ 3 2 -459.892483608134114
@@ 3 3 -459.797473500850515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6160 %
Double Excitation Contribution (+/-): 0.2294 % / 1.1546 %
||T1||/||T2|| : 8.4413
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 | | 0.925525 |
| 1 3 | 2 1 | 26 | | 0.293205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033283 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.038149 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2795 % / 1.0472 %
||T1||/||T2|| : 8.6241
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 | | -0.282307 |
| 1 3 | 2 1 | 26 | | 0.899752 |
| 1 3 | 3 1 | 27 | | 0.275509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.023606 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.024237 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.026560 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2585 % / 1.1066 %
||T1||/||T2|| : 8.5004
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 | | -0.268110 |
| 1 3 | 3 1 | 27 | | 0.946472 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.030969 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030377 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.032870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
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= 0.541627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277330 7.546530
2 0.446616 12.153035
3 0.541627 14.738414
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 -459.797474170342241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6160 %
Double Excitation Contribution (+/-): 0.2294 % / 1.1546 %
||T1||/||T2|| : 8.4412
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 | | 0.925528 |
| 1 3 | 2 1 | 26 | | 0.293196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033283 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.038150 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6733 %
Double Excitation Contribution (+/-): 0.2795 % / 1.0472 %
||T1||/||T2|| : 8.6241
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 | | -0.282296 |
| 1 3 | 2 1 | 26 | | 0.899757 |
| 1 3 | 3 1 | 27 | | 0.275504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.023606 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.024237 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.026560 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2585 % / 1.1066 %
||T1||/||T2|| : 8.5004
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 | | -0.268103 |
| 1 3 | 3 1 | 27 | | 0.946475 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.030969 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.030377 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.032870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
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= 0.446616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277443 7.549600
2 0.446688 12.154999
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.892412901328612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6249 %
Double Excitation Contribution (+/-): 0.2278 % / 1.1473 %
||T1||/||T2|| : 8.4690
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 | | 0.925634 |
| 1 3 | 2 1 | 26 | | 0.293048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033111 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.037890 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6830 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0401 %
||T1||/||T2|| : 8.6562
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 | | -0.282204 |
| 1 3 | 2 1 | 26 | | 0.899846 |
| 1 3 | 3 1 | 27 | | 0.275483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.023475 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.024033 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.026386 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022952
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277633 7.554782
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277633 7.554783
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 -460.061467756507511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6392 %
Double Excitation Contribution (+/-): 0.2254 % / 1.1355 %
||T1||/||T2|| : 8.5138
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 | | 0.925787 |
| 1 3 | 2 1 | 26 | | 0.292840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.032849 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.037441 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.023421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023331
*******************************************************************************
--------------------------
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= 0.641069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6023432073 16.3905924391
2 0.6044586908 16.4481576745
3 0.6401053594 17.4181528695
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.736757715918259
@@ 4 2 -459.734642232377439
@@ 4 3 -459.698995563779988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2441 %
Double Excitation Contribution : 4.7559 %
||T1||/||T2|| : 4.4751
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 | | 0.685435 |
| 3 2 | 1 1 | 9 | | 0.685435 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060291 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050808 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050808 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5263 %
Double Excitation Contribution : 4.4737 %
||T1||/||T2|| : 4.6209
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 | | -0.683007 |
| 3 2 | 1 1 | 9 | | 0.683007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048145 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048145 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048145 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6282 %
Double Excitation Contribution : 4.3718 %
||T1||/||T2|| : 4.6770
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 | | -0.682329 |
| 3 2 | 2 1 | 10 | | 0.682329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009882 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009882 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011343 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011343 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009804 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009804 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.013394 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.020592 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009698 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041209 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.016261 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009523 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041209 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009523 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.014628 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018572 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.014628 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018572 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041209 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.014628 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009523 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018572 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.013394 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009698 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.020592 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041209 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.014628 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.016261 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009523 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018572 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.028140 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.016174 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015017 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.028140 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.016174 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015017 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008631 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010005 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.028140 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.028140 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.016174 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.016174 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015017 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015017 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008631 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010005 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008631 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008631 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010005 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010005 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011748 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009285 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013654 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.009456 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027838 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.011641 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011748 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015181 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008892 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.017880 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027838 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.011444 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008758 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009285 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030945 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012585 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.012396 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008812 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016701 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008975 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016701 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009285 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027838 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.011444 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011748 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014807 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017556 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.014082 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.012001 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012297 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.011444 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009954 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010878 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012958 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012585 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016701 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.022949 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019355 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009831 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016701 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008419 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011661 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008758 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009285 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013654 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014807 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017556 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.009456 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027838 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.011641 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009954 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011748 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.012396 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008812 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016701 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010878 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.022949 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019355 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015181 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009831 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008975 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012958 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012585 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.014082 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.012001 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012297 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.011444 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016701 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030945 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012585 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008892 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.017880 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016701 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016701 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008419 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.008364
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= 0.640105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602344 16.390615
2 0.604459 16.448175
3 0.640106 17.418172
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 -459.698994864587291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2441 %
Double Excitation Contribution : 4.7559 %
||T1||/||T2|| : 4.4751
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 | | 0.685435 |
| 3 2 | 1 1 | 9 | | 0.685435 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060291 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050808 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050808 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5263 %
Double Excitation Contribution : 4.4737 %
||T1||/||T2|| : 4.6209
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 | | -0.683006 |
| 3 2 | 1 1 | 9 | | 0.683006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048145 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048145 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048145 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195475
Printed all double excitations greater than 0.042302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6282 %
Double Excitation Contribution : 4.3718 %
||T1||/||T2|| : 4.6770
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 | | -0.682329 |
| 3 2 | 2 1 | 10 | | 0.682329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009882 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009882 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011343 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011343 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009804 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009804 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.013394 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.020592 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.009698 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.041209 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.016261 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009523 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.041209 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009523 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.014628 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.018572 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.014628 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018572 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.041209 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.014628 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009523 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018572 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.013394 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.009698 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.020592 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.041209 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.014628 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.016261 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009523 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.018572 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.028140 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.016174 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.015017 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.028140 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.016174 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.015017 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.008631 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010005 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.028140 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.028140 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.016174 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.016174 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.015017 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.015017 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.008631 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010005 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.008631 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.008631 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010005 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010005 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011748 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009285 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.013654 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.009456 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027838 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.011641 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011748 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015181 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008892 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.017880 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027838 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.011444 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | -0.008758 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009285 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030945 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012585 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.012396 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008812 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016701 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.008975 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016701 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009285 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027838 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.011444 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011748 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014807 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017556 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.014082 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.012001 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012297 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.011444 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.009954 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010878 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012958 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012585 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016701 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.022949 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019355 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.009831 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016701 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008419 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011661 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | 0.008758 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009285 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.013654 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014807 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017556 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.009456 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027838 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.011641 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.009954 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011748 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.012396 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008812 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016701 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010878 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.022949 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019355 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015181 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.009831 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.008975 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012958 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012585 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.014082 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.012001 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.012297 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.011444 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016701 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030945 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012585 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008892 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.017880 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016701 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016701 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008419 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.008364
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= 0.604459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602387 16.391773
2 0.604496 16.449168
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.734605101547004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2551 %
Double Excitation Contribution : 4.7449 %
||T1||/||T2|| : 4.4806
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 | | 0.685476 |
| 3 2 | 1 1 | 9 | | 0.685476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060231 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050734 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050734 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5340 %
Double Excitation Contribution : 4.4660 %
||T1||/||T2|| : 4.6251
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 | | -0.683035 |
| 3 2 | 1 1 | 9 | | 0.683034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048087 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048087 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048087 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042266
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602388 16.391821
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 -459.736712554646658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2551 %
Double Excitation Contribution : 4.7449 %
||T1||/||T2|| : 4.4806
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 | | 0.685476 |
| 3 2 | 1 1 | 9 | | 0.685476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060231 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.050734 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.050734 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043565
*******************************************************************************
--------------------------
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= 0.615214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5842564342 15.8984263077
2 0.6058386834 16.4857091836
3 0.6146432809 16.7252944698
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.754844488999197
@@ 4 2 -459.733262239768919
@@ 4 3 -459.724457642238576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9042 %
Double Excitation Contribution (+/-): 0.1973 % / 0.8985 %
||T1||/||T2|| : 9.5003
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 | | 0.690696 |
| 3 2 | 1 1 | 9 | | 0.690696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022658 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5588 %
Double Excitation Contribution (+/-): 0.2205 % / 1.2206 %
||T1||/||T2|| : 8.2697
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 | | -0.694798 |
| 3 2 | 1 1 | 9 | | 0.694798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028986 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9920 %
Double Excitation Contribution (+/-): 0.1600 % / 0.8480 %
||T1||/||T2|| : 9.9101
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 | | 0.687530 |
| 3 2 | 2 1 | 10 | | 0.687530 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020836 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020079
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= 0.614643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584256 15.898426
2 0.605839 16.485707
3 0.614643 16.725297
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 -459.724457557779772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9042 %
Double Excitation Contribution (+/-): 0.1973 % / 0.8985 %
||T1||/||T2|| : 9.5003
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 | | 0.690696 |
| 3 2 | 1 1 | 9 | | 0.690696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022658 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5588 %
Double Excitation Contribution (+/-): 0.2205 % / 1.2206 %
||T1||/||T2|| : 8.2697
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 | | -0.694798 |
| 3 2 | 1 1 | 9 | | 0.694798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028986 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9920 %
Double Excitation Contribution (+/-): 0.1600 % / 0.8480 %
||T1||/||T2|| : 9.9101
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 | | 0.687530 |
| 3 2 | 2 1 | 10 | | 0.687530 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020836 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020079
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= 0.605839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584256 15.898423
2 0.605838 16.485678
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.733263372171905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9042 %
Double Excitation Contribution (+/-): 0.1973 % / 0.8985 %
||T1||/||T2|| : 9.5003
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 | | 0.690696 |
| 3 2 | 1 1 | 9 | | 0.690696 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022658 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5588 %
Double Excitation Contribution (+/-): 0.2205 % / 1.2206 %
||T1||/||T2|| : 8.2697
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 | | -0.694798 |
| 3 2 | 1 1 | 9 | | 0.694798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028986 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024010
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584284 15.899182
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.754816724446471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9057 %
Double Excitation Contribution (+/-): 0.1970 % / 0.8973 %
||T1||/||T2|| : 9.5072
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 | | 0.690702 |
| 3 2 | 1 1 | 9 | | 0.690702 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022635 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020921
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1070850805
Total MP2 energy: -460.3112152370
Total CC2 energy: -460.3118030855
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4766699 | 12.97085 | 104616.954 | 97.01 |
| ^1A1 | 2 | 0.6097958 | 16.59339 | 133834.703 | 97.82 |
| ^1A1 | 3 | 0.6313702 | 17.18046 | 138569.748 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3871309 | 10.53437 | 84965.405 | 99.36 |
| ^3A1 | 2 | 0.5592492 | 15.21795 | 122741.016 | 99.50 |
| ^3A1 | 3 | 0.5734864 | 15.60536 | 125865.721 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3053136 | 8.30801 | 67008.592 | 96.84 |
| ^1B1 | 2 | 0.4761426 | 12.95650 | 104501.224 | 96.94 |
| ^1B1 | 3 | 0.5633726 | 15.33015 | 123646.000 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2819033 | 7.67098 | 61870.622 | 99.14 |
| ^3B1 | 2 | 0.4505471 | 12.26001 | 98883.661 | 99.13 |
| ^3B1 | 3 | 0.5474210 | 14.89608 | 120145.017 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3053136 | 8.30801 | 67008.592 | 96.84 |
| ^1B2 | 2 | 0.4761426 | 12.95650 | 104501.224 | 96.94 |
| ^1B2 | 3 | 0.5633726 | 15.33015 | 123646.000 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2819033 | 7.67098 | 61870.622 | 99.14 |
| ^3B2 | 2 | 0.4505471 | 12.26001 | 98883.661 | 99.13 |
| ^3B2 | 3 | 0.5474210 | 14.89608 | 120145.017 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6097960 | 16.59339 | 133834.750 | 97.41 |
| ^1A2 | 2 | 0.6122208 | 16.65938 | 134366.933 | 97.54 |
| ^1A2 | 3 | 0.6486412 | 17.65042 | 142360.276 | 97.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5894176 | 16.03887 | 129362.215 | 99.33 |
| ^3A2 | 2 | 0.6140226 | 16.70841 | 134762.384 | 99.22 |
| ^3A2 | 3 | 0.6197974 | 16.86554 | 136029.803 | 99.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8351331668
2 ^1A1 -459.7020073047
3 ^1A1 -459.6804328510
1 ^3A1 -459.9246722133
2 ^3A1 -459.7525538614
3 ^3A1 -459.7383166579
1 ^1B1 -460.0064894725
2 ^1B1 -459.8356604725
3 ^1B1 -459.7484304509
1 ^3B1 -460.0298997890
2 ^3B1 -459.8612559705
3 ^3B1 -459.7643821042
1 ^1B2 -460.0064894725
2 ^1B2 -459.8356604725
3 ^1B2 -459.7484304509
1 ^3B2 -460.0298997890
2 ^3B2 -459.8612559705
3 ^3B2 -459.7643821042
1 ^1A2 -459.7020070889
2 ^1A2 -459.6995822845
3 ^1A2 -459.6631619349
1 ^3A2 -459.7223854613
2 ^3A2 -459.6977804780
3 ^3A2 -459.6920056949
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3118030855
Total CCSD energy: -460.3312135626
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4728964 | 12.86817 | 103788.757 | 95.56 |
| ^1A1 | 2 | 0.6043102 | 16.44412 | 132630.751 | 96.57 |
| ^1A1 | 3 | 0.6251842 | 17.01213 | 137212.081 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3838864 | 10.44608 | 84253.332 | 99.10 |
| ^3A1 | 2 | 0.5572215 | 15.16277 | 122295.990 | 99.31 |
| ^3A1 | 3 | 0.5701765 | 15.51529 | 125139.286 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3015195 | 8.20476 | 66175.871 | 95.30 |
| ^1B1 | 2 | 0.4723499 | 12.85330 | 103668.825 | 95.69 |
| ^1B1 | 3 | 0.5583537 | 15.19358 | 122544.461 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2793633 | 7.60186 | 61313.165 | 98.84 |
| ^3B1 | 2 | 0.4480015 | 12.19074 | 98324.966 | 98.90 |
| ^3B1 | 3 | 0.5435523 | 14.79081 | 119295.935 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3015195 | 8.20476 | 66175.871 | 95.30 |
| ^1B2 | 2 | 0.4723499 | 12.85330 | 103668.825 | 95.69 |
| ^1B2 | 3 | 0.5583537 | 15.19358 | 122544.461 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2793633 | 7.60186 | 61313.165 | 98.84 |
| ^3B2 | 2 | 0.4480015 | 12.19074 | 98324.966 | 98.90 |
| ^3B2 | 3 | 0.5435523 | 14.79081 | 119295.935 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6043101 | 16.44412 | 132630.746 | 95.95 |
| ^1A2 | 2 | 0.6062975 | 16.49819 | 133066.922 | 96.13 |
| ^1A2 | 3 | 0.6410688 | 17.44437 | 140698.347 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5857543 | 15.93919 | 128558.211 | 99.06 |
| ^3A2 | 2 | 0.6074192 | 16.52872 | 133313.111 | 98.81 |
| ^3A2 | 3 | 0.6152137 | 16.74082 | 135023.803 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8583171843
2 ^1A1 -459.7269033914
3 ^1A1 -459.7060293171
1 ^3A1 -459.9473271314
2 ^3A1 -459.7739920292
3 ^3A1 -459.7610370186
1 ^1B1 -460.0296941062
2 ^1B1 -459.8588636369
3 ^1B1 -459.7728599105
1 ^3B1 -460.0518502260
2 ^3B1 -459.8832120478
3 ^3B1 -459.7876612840
1 ^1B2 -460.0296941062
2 ^1B2 -459.8588636369
3 ^1B2 -459.7728599105
1 ^3B2 -460.0518502260
2 ^3B2 -459.8832120478
3 ^3B2 -459.7876612840
1 ^1A2 -459.7269034138
2 ^1A2 -459.7249160471
3 ^1A2 -459.6901447168
1 ^3A2 -459.7454592488
2 ^3A2 -459.7237943309
3 ^3A2 -459.7159998436
Total SCF energy: -460.1070850805
Total RSTAR energy: -460.3312135626
Total CC3 energy: -460.3391009232
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4705347 | 12.80390 | 103270.431 | 94.75 |
| ^1A1 | 2 | 0.6023906 | 16.39188 | 132209.458 | 95.98 |
| ^1A1 | 3 | 0.6233681 | 16.96271 | 136813.475 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3835208 | 10.43613 | 84173.089 | 98.97 |
| ^3A1 | 2 | 0.5563788 | 15.13984 | 122111.037 | 99.21 |
| ^3A1 | 3 | 0.5691859 | 15.48834 | 124921.872 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2988667 | 8.13258 | 65593.653 | 94.49 |
| ^1B1 | 2 | 0.4703832 | 12.79978 | 103237.183 | 94.94 |
| ^1B1 | 3 | 0.5560125 | 15.12987 | 122030.646 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2776332 | 7.55478 | 60933.436 | 98.64 |
| ^3B1 | 2 | 0.4466880 | 12.15500 | 98036.688 | 98.68 |
| ^3B1 | 3 | 0.5416268 | 14.73841 | 118873.331 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2988667 | 8.13258 | 65593.653 | 94.49 |
| ^1B2 | 2 | 0.4703832 | 12.79978 | 103237.183 | 94.94 |
| ^1B2 | 3 | 0.5560125 | 15.12987 | 122030.646 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2776332 | 7.55478 | 60933.436 | 98.64 |
| ^3B2 | 2 | 0.4466880 | 12.15500 | 98036.688 | 98.68 |
| ^3B2 | 3 | 0.5416268 | 14.73841 | 118873.331 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6023884 | 16.39182 | 132208.964 | 95.26 |
| ^1A2 | 2 | 0.6044958 | 16.44917 | 132671.496 | 95.53 |
| ^1A2 | 3 | 0.6401061 | 17.41817 | 140487.040 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5842842 | 15.89918 | 128235.558 | 98.91 |
| ^3A2 | 2 | 0.6058376 | 16.48568 | 132965.972 | 98.56 |
| ^3A2 | 3 | 0.6146434 | 16.72530 | 134898.625 | 98.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8685662143
2 ^1A1 -459.7367103012
3 ^1A1 -459.7157328602
1 ^3A1 -459.9555801063
2 ^3A1 -459.7827220948
3 ^3A1 -459.7699149904
1 ^1B1 -460.0402342452
2 ^1B1 -459.8687177048
3 ^1B1 -459.7830883854
1 ^3B1 -460.0614677565
2 ^3B1 -459.8924129013
3 ^3B1 -459.7974741703
1 ^1B2 -460.0402342452
2 ^1B2 -459.8687177048
3 ^1B2 -459.7830883854
1 ^3B2 -460.0614677565
2 ^3B2 -459.8924129013
3 ^3B2 -459.7974741703
1 ^1A2 -459.7367125546
2 ^1A2 -459.7346051015
3 ^1A2 -459.6989948646
1 ^3A2 -459.7548167244
2 ^3A2 -459.7332633722
3 ^3A2 -459.7244575578
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 880.852 243.792
Date and time (Linux) : Thu Jan 16 08:39:05 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 41 seconds
Total wall time used in DALTON: 4 minutes 4 seconds
Date and time (Linux) : Thu Jan 16 08:39:05 2020
Host name : nazare094.cluster
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