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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 08:30:31 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 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.04201993 Isotope 1
1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.617206 0.000000 1.000000 0.000000
IC 0.617206 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 818817.20 MHz ( 27.312802 cm-1)
@ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
-0.249995 -0.222224 -0.038557 -0.012161
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 08:30:31 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 -459.425938480 2.29D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 2.000249
@ MULPOP H 0.35; Cl -0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.693220171 4.90D-01 -2.67D-01 5 2 2 0
Virial theorem: -V/T = 1.994006
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.707701579 1.20D-01 -1.45D-02 5 2 2 0
Virial theorem: -V/T = 1.995596
@ MULPOP H 0.14; Cl -0.14;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.709108279 2.37D-02 -1.41D-03 5 2 2 0
Virial theorem: -V/T = 1.995335
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 5 -459.709183424 2.98D-03 -7.51D-05 5 2 2 0
Virial theorem: -V/T = 1.995335
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 6 -459.709184776 5.34D-04 -1.35D-06 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 7 -459.709184821 1.16D-04 -4.50D-08 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 8 -459.709184823 1.40D-05 -2.20D-09 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 9 -459.709184823 2.68D-06 -2.07D-11 5 2 2 0
Virial theorem: -V/T = 1.995337
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 10 -459.709184823 3.25D-07 -2.27D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.709184823401 3.25D-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 -104.80569961 -10.56659687 -8.04187094 -1.26752066 -0.70631067
0.15493799 0.32181734 0.42056906 0.64826704 0.67304400
1.04232430 1.48517460 1.53898861 1.95779412 2.21758468
2.35879868 2.58830869 3.22449367 3.84414546 4.02958452
4.28913955 4.70655951 5.39585928 8.42950574 8.82165887
2 B1 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074
1.72353876 2.14402812 2.39661194 2.78130225 4.06578348
4.38544140 5.54071737
3 B2 -8.02440867 -0.49034135 0.42440888 0.59155370 1.22074074
1.72353876 2.14402812 2.39661194 2.78130225 4.06578348
4.38544140 5.54071737
4 A2 0.64826704 2.21758468 2.35879868 4.02958452
E(LUMO) : 0.15493799 au (symmetry 1)
- E(HOMO) : -0.49034135 au (symmetry 2)
------------------------------------------
gap : 0.64527934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.115 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.709184823401
@ Nuclear repulsion: 11.333333333333
@ Electronic energy: -471.042518156735
@ Final gradient norm: 0.000000325328
Date and time (Linux) : Thu Jan 16 08:30:31 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 -0.0001 0.0103 0.0307 -0.9221 -0.7427 0.1336 -0.1753
2 H :s -0.0002 -0.0045 -0.0106 0.3948 0.1831 0.4480 -2.3305
3 H :s 0.0000 -0.0025 -0.0107 0.3434 0.2764 3.4053 -1.0766
4 H :pz -0.0000 0.0019 0.0055 -0.0382 -0.0225 -0.0128 -0.0288
5 H :pz -0.0001 0.0009 0.0035 0.0046 0.0066 0.3416 -0.2463
6 H :dxx -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525
7 H :dyy -0.0000 -0.0004 -0.0007 0.0033 0.0062 0.0219 0.0525
8 H :dzz -0.0000 0.0007 0.0020 -0.0084 -0.0028 0.0305 0.0458
9 Cl :s -1.0000 -0.0009 -0.0003 0.0018 0.0003 0.0047 0.0191
10 Cl :s 0.0003 0.9947 -0.0103 0.0242 0.0064 0.0004 0.1313
11 Cl :s 0.0010 -0.0061 0.0035 -0.8428 0.4176 -0.2912 0.3808
12 Cl :s 0.0000 0.0054 -0.0034 0.0041 0.0036 0.3284 0.0388
13 Cl :s -0.0003 -0.0066 -0.0027 0.1180 0.2047 -4.3824 2.2025
14 Cl :pz -0.0001 -0.0098 -1.0054 -0.0385 -0.0636 -0.0190 0.0795
15 Cl :pz -0.0004 -0.0058 -0.0253 0.2647 0.6906 0.0543 0.4199
16 Cl :pz 0.0001 0.0025 0.0128 -0.0035 0.0481 0.1194 -0.2134
17 Cl :pz 0.0001 0.0030 0.0123 -0.0794 -0.0839 1.2031 -2.2498
18 Cl :dxx -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497
19 Cl :dyy -0.0001 0.0002 -0.0012 0.0105 0.0195 0.0514 0.0497
20 Cl :dzz -0.0001 0.0006 -0.0016 -0.0203 -0.0294 0.0407 -0.0697
21 Cl :dxx -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031
22 Cl :dyy -0.0000 0.0020 -0.0005 -0.0007 0.0099 0.3409 0.0031
23 Cl :dzz 0.0000 0.0021 -0.0004 -0.0254 -0.0297 0.1961 0.0734
24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556
25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0041 -0.0014 0.0296 -0.0556
26 Cl :fzzz 0.0000 0.0003 0.0021 0.0013 0.0070 0.0368 -0.0630
Orbital 8 9 10 11 12 13 14
1 H :s -0.0071 -0.0000 0.4539 -1.1894 1.0985 -3.1402 2.4145
2 H :s -1.7292 -0.0000 2.0749 5.1788 1.8441 4.8661 -0.8146
3 H :s -2.0228 0.0000 3.8809 0.4263 -2.3029 1.2014 1.4872
4 H :pz 0.0177 0.0000 0.0194 -0.0420 0.0106 0.1921 -0.1341
5 H :pz -0.3399 -0.0000 1.1745 -0.8273 0.4631 1.7040 0.9594
6 H :dxx 0.0192 0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614
7 H :dyy 0.0192 -0.0051 0.0385 -0.0616 0.0705 -0.2651 0.1614
8 H :dzz 0.0211 -0.0000 0.0430 -0.2305 0.0874 -0.1063 0.1316
9 Cl :s -0.0030 0.0000 -0.0136 -0.0347 0.0687 -0.0681 -0.0921
10 Cl :s 0.0768 0.0000 -0.1565 -0.2610 0.8168 -0.4022 -0.7827
11 Cl :s 0.0017 0.0000 -0.0251 -0.6510 2.7920 -0.6379 -2.1968
12 Cl :s -1.3815 -0.0000 1.2144 0.4667 -3.3934 -0.9757 1.3633
13 Cl :s 8.4215 -0.0000 -10.4786 -2.4343 9.5419 0.7543 -6.6358
14 Cl :pz -1.0130 -0.0000 -0.1661 0.9152 0.4183 -1.8656 -2.6427
15 Cl :pz -3.8823 -0.0000 -1.0301 3.3743 1.8119 -5.9338 -8.2660
16 Cl :pz 1.3429 0.0000 0.4881 -1.3665 -0.2319 3.2739 4.3166
17 Cl :pz 0.9188 0.0000 3.0084 0.1445 -1.1756 2.8471 4.6893
18 Cl :dxx -0.1949 -0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627
19 Cl :dyy -0.1949 0.0829 0.2203 0.0953 -0.5910 -0.0353 0.0627
20 Cl :dzz -0.2787 -0.0000 0.1035 -0.0035 -0.4694 -0.4049 0.5087
21 Cl :dxx -1.0313 -0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817
22 Cl :dyy -1.0313 0.4478 1.2314 0.4674 -2.3497 -0.6035 1.3817
23 Cl :dzz -1.0052 0.0000 0.4511 -0.8397 -2.9695 0.1535 0.7080
24 Cl :fxxz 0.1171 0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223
25 Cl :fyyz 0.1171 -0.0091 0.1093 -0.1067 0.0778 0.3248 0.6223
26 Cl :fzzz 0.1127 0.0000 0.1424 -0.0224 0.0646 0.4341 0.5335
Orbital 15
6 H :dxx 0.0468
7 H :dyy -0.0468
18 Cl :dxx 0.6040
19 Cl :dyy -0.6040
21 Cl :dxx -0.4418
22 Cl :dyy 0.4418
24 Cl :fxxz -0.0344
25 Cl :fyyz 0.0344
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574
2 H :px -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180
3 H :dxz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669
4 Cl :px -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024
5 Cl :px -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424
6 Cl :px 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448
7 Cl :px 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811
8 Cl :dxz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632
9 Cl :dxz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332
10 Cl :fxxx 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
11 Cl :fxyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
12 Cl :fxzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.1378 0.7153 -0.6325 1.7583
2 H :px -0.0000 -2.2467 -1.2388 0.5765 1.7632
3 H :dxz -0.0000 -0.4121 -1.0309 0.2143 1.8779
4 Cl :px 0.0000 1.1572 -0.9121 -2.9790 -0.4084
5 Cl :px 0.0000 3.8032 -3.9404 -12.1189 -1.9413
6 Cl :px -0.0000 -1.4088 1.5329 3.7418 -0.5102
7 Cl :px -0.0000 -1.1411 1.7974 4.7890 0.5299
8 Cl :dxz -0.0000 0.1329 -0.2238 -0.1637 1.5845
9 Cl :dxz -0.0000 -1.5686 -0.3923 0.2063 0.9834
10 Cl :fxxx -0.2041 -0.2908 0.4594 0.9820 0.1415
11 Cl :fxyy 0.6124 -0.2908 0.4594 0.9820 0.1415
12 Cl :fxzz -0.0000 0.8359 0.3103 1.1266 -0.8596
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0004 -0.0170 -0.0200 0.0103 0.0174 0.0164 0.1574
2 H :py -0.0001 -0.0324 -0.1663 -0.4396 2.8696 -0.2587 -0.1180
3 H :dyz -0.0003 -0.0058 -0.0384 -0.0228 0.2491 0.0548 -0.0669
4 Cl :py -1.0061 0.0155 -1.2147 0.3330 -0.9259 3.9937 0.3024
5 Cl :py -0.0219 -0.9298 -4.7886 1.2561 -3.3517 12.6630 0.9424
6 Cl :py 0.0084 -0.0160 1.7278 -0.4357 1.0018 -6.1530 -0.4448
7 Cl :py 0.0102 -0.0297 3.3176 -0.5209 0.7512 -5.5263 -0.3811
8 Cl :dyz 0.0008 0.0120 0.0044 0.1715 0.1913 0.0864 -1.1632
9 Cl :dyz -0.0005 0.0080 -0.0323 0.6038 1.8147 -0.2237 0.8332
10 Cl :fxxy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
11 Cl :fyyy 0.0018 -0.0006 0.1931 -0.0408 0.0635 -0.7097 -0.0879
12 Cl :fyzz 0.0017 -0.0038 0.2138 -0.0316 -0.1125 -0.7825 0.0735
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.1378 0.7153 -0.6325 1.7583
2 H :py 0.0000 -2.2467 -1.2388 0.5765 1.7632
3 H :dyz 0.0000 -0.4121 -1.0309 0.2143 1.8779
4 Cl :py 0.0000 1.1572 -0.9121 -2.9790 -0.4084
5 Cl :py 0.0000 3.8032 -3.9404 -12.1189 -1.9413
6 Cl :py -0.0000 -1.4088 1.5329 3.7418 -0.5102
7 Cl :py -0.0000 -1.1411 1.7974 4.7890 0.5299
8 Cl :dyz 0.0000 0.1329 -0.2238 -0.1637 1.5845
9 Cl :dyz 0.0000 -1.5686 -0.3923 0.2063 0.9834
10 Cl :fxxy 0.6124 -0.2908 0.4594 0.9820 0.1415
11 Cl :fyyy -0.2041 -0.2908 0.4594 0.9820 0.1415
12 Cl :fyzz -0.0000 0.8359 0.3103 1.1266 -0.8596
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0103 -0.0937 -0.0878 1.3097
2 Cl :dxy 0.1658 -1.2079 0.1708 -0.2982
3 Cl :dxy 0.8956 0.8837 -0.0775 -0.2373
4 Cl :fxyz -0.0182 0.0688 0.9422 0.7863
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 08:30:31 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 -104.8057
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5666
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0419
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0244
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0244
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 : -459.9128111413065199
Iter. 1: Coupled cluster CC2 energy : -459.9127965457103073
Iter. 2: Coupled cluster CC2 energy : -459.9132315471374568
Iter. 3: Coupled cluster CC2 energy : -459.9132777822842968
Iter. 4: Coupled cluster CC2 energy : -459.9132734168840102
Iter. 5: Coupled cluster CC2 energy : -459.9132734451315514
Iter. 6: Coupled cluster CC2 energy : -459.9132735520379356
Iter. 7: Coupled cluster CC2 energy : -459.9132735439126805
CC2 energy converged to within 0.10D-07 is -459.913273543913
Final 2-norm of the CC vector function: 1.07068309D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7091848234
Total MP2 energy: -459.9128111413
Total CC2 energy: -459.9132735439
+--------------------------------------------+
! 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 0.5841385979 15.8952198188
2 0.6180706076 16.8185567727
3 0.6633851140 18.0516272155
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.329134946032070
@@ 1 2 -459.295202936297414
@@ 1 3 -459.249888429939517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1522 %
Double Excitation Contribution : 3.8478 %
||T1||/||T2|| : 4.9989
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 | | 0.969552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066200 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.060562 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.046745 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.060562 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.046745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0125 %
Double Excitation Contribution : 1.9875 %
||T1||/||T2|| : 7.0225
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 | | -0.696043 |
| 3 3 | 1 1 | 53 | | 0.696043 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042105 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2688 %
Double Excitation Contribution : 2.7312 %
||T1||/||T2|| : 5.9678
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 | | 0.692777 |
| 2 2 | 1 1 | 43 | | -0.432084 |
| 2 2 | 2 1 | 44 | | -0.223914 |
| 3 3 | 1 1 | 53 | | -0.432084 |
| 3 3 | 2 1 | 54 | | -0.223914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.034359 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.040968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033052
--------------------------
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 0.5587774768 15.2051086098
2 0.5829163265 15.8619601218
3 0.5971933750 16.2504583748
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.354496067086757
@@ 1 2 -459.330357217445282
@@ 1 3 -459.316080168911640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3856 %
Double Excitation Contribution (+/-): 0.1942 % / 0.4202 %
||T1||/||T2|| : 12.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.604744 |
| 1 1 | 2 2 | 23 | | -0.203864 |
| 2 2 | 1 1 | 43 | | -0.511719 |
| 3 3 | 1 1 | 53 | | -0.511719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.016923 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.017709 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.017709 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.018126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0281 %
Double Excitation Contribution (+/-): 0.2580 % / 0.7139 %
||T1||/||T2|| : 10.0939
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 | | 0.747177 |
| 2 2 | 1 1 | 43 | | 0.376320 |
| 2 2 | 2 1 | 44 | | 0.234230 |
| 3 3 | 1 1 | 53 | | 0.376320 |
| 3 3 | 2 1 | 54 | | 0.234230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.021329 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023955 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4807 %
Double Excitation Contribution (+/-): 0.1532 % / 0.3661 %
||T1||/||T2|| : 13.8412
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 | | -0.344074 |
| 1 1 | 3 2 | 24 | | -0.263628 |
| 2 2 | 1 1 | 43 | | 0.280643 |
| 2 2 | 2 1 | 44 | | -0.550285 |
| 3 3 | 1 1 | 53 | | 0.280643 |
| 3 3 | 2 1 | 54 | | -0.550285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.003843 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.003815 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.003185 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.003500 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.005491 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.004137 |
| 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003513 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004455 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006069 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.008827 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004201 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005230 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.004199 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.006059 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.004107 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.009162 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.005911 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005582 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.004368 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.002903 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.004639 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.004380 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.004238 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004221 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.004180 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.003823 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003104 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003243 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.003536 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.004114 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.005369 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.004478 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (-) 975 | 0.002995 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.003797 |
| 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003513 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004455 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006069 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.008827 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004201 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005230 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.004199 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.006059 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.004107 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.009162 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.005911 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005582 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.004368 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.002903 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.004639 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.004380 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.004238 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004221 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.004180 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.003823 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003104 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.003243 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.003536 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.004114 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.005369 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.004478 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (-) 1460 | 0.002995 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.003797 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007219 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004255 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.011648 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005149 |
| 3 2 3 2 | 4 1 1 1 | 56 43 | (-) 1583 | 0.003660 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003363 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005149 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006488 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | 0.002970 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003528 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006488 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | -0.002970 |
| 3 2 3 2 | 1 4 1 1 | 53 46 | (-) 1424 | -0.003660 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003363 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003528 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007219 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004255 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004364 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004307 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003862 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.003440 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.004151 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.006136 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003139 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.009912 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.003653 |
| 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.004982 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.003929 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.006052 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.006178 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.002885 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.003250 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.005913 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.004151 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004199 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.009912 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.004982 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.006178 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.005913 |
| 4 2 3 1 | 1 3 1 2 | 42 13 | (+) 2827 | 0.003243 |
| 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.003921 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.003774 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003921 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.003774 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.003256 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008030 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008030 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004364 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004307 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003862 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.004151 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004199 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.009912 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.004982 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.006178 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.005913 |
| 4 3 2 1 | 1 3 1 2 | 21 13 | (+) 3211 | 0.003243 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.003440 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.004151 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.006136 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003139 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.009912 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.003653 |
| 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.004982 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.003929 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.006052 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.006178 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.002885 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.003250 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.005913 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003921 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.003774 |
| 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.003921 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.003774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.002882
*******************************************************************************
--------------------------
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 0.3943272649 10.7301907089
2 0.4960380928 13.4978831270
3 0.5994095263 16.3107629203
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.518946279042325
@@ 2 2 -459.417235451075385
@@ 2 3 -459.313864017573451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution : 2.7491 %
||T1||/||T2|| : 5.9477
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 | | 0.977768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.036994 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.074520 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7989 %
Double Excitation Contribution : 2.2011 %
||T1||/||T2|| : 6.6657
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 | | 0.929280 |
| 1 2 | 3 1 | 23 | | 0.256747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.037673 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.033685 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3233 %
Double Excitation Contribution : 2.6767 %
||T1||/||T2|| : 6.0299
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 | | -0.282428 |
| 1 2 | 3 1 | 23 | | 0.930988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.061827 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.033527 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.041231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032721
*******************************************************************************
--------------------------
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 0.3837932873 10.4435465969
2 0.4519128406 12.2971739357
3 0.5822204964 15.8430256226
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.529480256651880
@@ 2 2 -459.461360703284527
@@ 2 3 -459.331053047505804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1621 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6068 %
||T1||/||T2|| : 10.8788
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 | | 0.980511 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.031199 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022690 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4858 %
Double Excitation Contribution (+/-): 0.1187 % / 0.3955 %
||T1||/||T2|| : 13.9099
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 | | 0.892670 |
| 1 2 | 3 1 | 23 | | 0.364103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.014562 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.018624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2493 %
Double Excitation Contribution (+/-): 0.1910 % / 0.5598 %
||T1||/||T2|| : 11.4980
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 | | -0.389234 |
| 1 2 | 3 1 | 23 | | 0.899342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.020455 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017515 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017866 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.020157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
*******************************************************************************
--------------------------
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 0.3943272649 10.7301907089
2 0.4960380928 13.4978831270
3 0.5994095263 16.3107629203
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.518946279042325
@@ 3 2 -459.417235451075385
@@ 3 3 -459.313864017573451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution : 2.7491 %
||T1||/||T2|| : 5.9477
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 | | 0.977768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057475 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.074520 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.036994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7989 %
Double Excitation Contribution : 2.2011 %
||T1||/||T2|| : 6.6657
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 | | 0.929280 |
| 1 3 | 3 1 | 27 | | 0.256747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.033685 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.037673 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.045033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3233 %
Double Excitation Contribution : 2.6767 %
||T1||/||T2|| : 6.0299
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 | | -0.282428 |
| 1 3 | 3 1 | 27 | | 0.930988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.033527 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.041231 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.061827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032721
*******************************************************************************
--------------------------
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 0.3837932873 10.4435465969
2 0.4519128406 12.2971739357
3 0.5822204964 15.8430256226
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.529480256651880
@@ 3 2 -459.461360703284527
@@ 3 3 -459.331053047505804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1621 %
Double Excitation Contribution (+/-): 0.2311 % / 0.6068 %
||T1||/||T2|| : 10.8788
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 | | 0.980511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028356 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.031199 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4858 %
Double Excitation Contribution (+/-): 0.1187 % / 0.3955 %
||T1||/||T2|| : 13.9099
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 | | 0.892670 |
| 1 3 | 3 1 | 27 | | 0.364103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.014562 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.018624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2493 %
Double Excitation Contribution (+/-): 0.1910 % / 0.5598 %
||T1||/||T2|| : 11.4980
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 | | -0.389234 |
| 1 3 | 3 1 | 27 | | 0.899342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017866 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017515 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.020157 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.020455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
*******************************************************************************
--------------------------
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. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6180706893 16.8185589952
2 0.6207833074 16.8923730876
3 0.6738768494 18.3371218603
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.295202854621380
@@ 4 2 -459.292490236556091
@@ 4 3 -459.239396694473669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5917 %
Double Excitation Contribution : 2.4083 %
||T1||/||T2|| : 6.3658
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 | | 0.694545 |
| 3 2 | 1 1 | 9 | | 0.694551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044716 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039310 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039310 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7190 %
Double Excitation Contribution : 2.2810 %
||T1||/||T2|| : 6.5453
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 | | -0.691758 |
| 3 2 | 1 1 | 9 | | 0.691760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036566 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036566 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036566 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9633 %
Double Excitation Contribution : 2.0367 %
||T1||/||T2|| : 6.9354
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 | | 0.693175 |
| 3 2 | 2 1 | 10 | | -0.693144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008830 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.008830 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010359 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010361 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010890 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.006963 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.026573 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.010978 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.010781 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.019870 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010608 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006988 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.026574 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006988 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015452 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.019871 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015452 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.026574 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.019873 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006989 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015452 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010891 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.010979 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.006964 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.010782 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.026575 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.019874 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010608 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006988 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015452 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009521 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009522 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009521 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.012817 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007325 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.012816 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007325 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007325 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009523 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.012816 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007325 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.012817 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008907 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.006961 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.010801 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014654 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.009867 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008907 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.010667 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019109 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008779 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006507 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014653 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.012119 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.006961 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.014290 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011514 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012432 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.006196 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009582 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007095 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012432 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006852 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.006965 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014655 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.012118 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008907 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.007034 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.012118 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.007277 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006985 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.005887 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012432 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.008945 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009566 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012940 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012432 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.005714 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.007352 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | 2919 | -0.005902 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010538 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.006966 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.010800 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.007035 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014655 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.009867 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.007277 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008907 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011515 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012432 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006985 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.008945 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009568 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.010668 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012942 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009582 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.005888 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.006196 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007095 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008779 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.012120 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012432 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.014291 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019111 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006507 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | 3539 | 0.005902 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006852 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012432 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012432 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.005714 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.007352 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.005708
*******************************************************************************
--------------------------
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. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5984821510 16.2855277548
2 0.6226000006 16.9418078250
3 0.6406693536 17.4334999332
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.314791392872053
@@ 4 2 -459.290673543327387
@@ 4 3 -459.272604190280333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.1515 % / 0.4645 %
||T1||/||T2|| : 12.7020
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 | | 0.692429 |
| 3 2 | 1 1 | 9 | | 0.692429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016689 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2832 %
Double Excitation Contribution (+/-): 0.1547 % / 0.5621 %
||T1||/||T2|| : 11.7690
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 | | -0.698610 |
| 3 2 | 1 1 | 9 | | 0.698610 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021255 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5446 %
Double Excitation Contribution (+/-): 0.1015 % / 0.3539 %
||T1||/||T2|| : 14.7850
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 | | 0.690268 |
| 3 2 | 2 1 | 10 | | 0.690270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004439 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004439 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005153 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.002770 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005153 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.002770 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005188 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.006444 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003238 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004602 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.002830 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004413 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.012190 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003317 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.002812 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004279 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003465 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003820 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.008237 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006887 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004413 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.012190 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003820 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.008237 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003317 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006887 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005188 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003238 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.006444 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004602 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.002812 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.002830 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004279 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003465 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002894 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004651 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005048 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.003413 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.003317 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006027 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005048 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.002776 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.006008 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.006210 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004086 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003260 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003628 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.002805 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | -0.003148 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.004776 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003504 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003504 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002894 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.002776 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.006210 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003628 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.002805 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004651 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | 0.003148 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003386 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.004776 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.003714 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003378 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.005608 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.007197 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004825 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003077 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004395 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002845 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003278 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005115 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007662 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | -0.003597 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.002860 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003523 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004674 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004670 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008115 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003863 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004158 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.002921 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.002714 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004776 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003520 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003097 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003522 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004670 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | -0.002964 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003398 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005436 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003451 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.005928 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003649 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.002819 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002766 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005329 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006137 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003661 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004266 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003516 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004529 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005888 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.002754 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003605 |
| 2 1 3 1 | 8 11 1 2 | 26 32 | (-) 2919 | -0.002855 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004126 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.002860 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.003713 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003378 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003398 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.005608 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.007197 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004825 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003649 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.002819 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003077 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004395 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003863 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004158 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003661 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004266 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003516 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004529 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003278 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005115 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005888 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | 0.002964 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004776 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004674 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002766 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.002921 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.002714 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003520 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | -0.003597 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005436 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.003451 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005929 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006137 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008115 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005329 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007662 |
| 4 3 1 3 | 2 3 1 1 | 2 55 | (-) 3539 | -0.002855 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003097 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.002754 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003605 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002844 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.002699
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 : -459.9132735439126805
Iter. 1: Coupled cluster CCSD energy : -459.9288745370955667
Iter. 2: Coupled cluster CCSD energy : -459.9327304562715995
Iter. 3: Coupled cluster CCSD energy : -459.9327082669934157
Iter. 4: Coupled cluster CCSD energy : -459.9326990331938987
Iter. 5: Coupled cluster CCSD energy : -459.9326979158631161
Iter. 6: Coupled cluster CCSD energy : -459.9326984947045958
Iter. 7: Coupled cluster CCSD energy : -459.9326987479510080
Iter. 8: Coupled cluster CCSD energy : -459.9326987148278931
Iter. 9: Coupled cluster CCSD energy : -459.9326987159313944
CCSD energy converged to within 0.10D-07 is -459.932698715931
Final 2-norm of the CC vector function: 2.37670550D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9132735439
Total CCSD energy: -459.9326987159
+--------------------------------------------+
! 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 0.5768022875 15.6955886572
2 0.6130661505 16.6823785679
3 0.6552115850 17.8292141794
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.355896428474750
@@ 1 2 -459.319632565410927
@@ 1 3 -459.277487130890620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2910 %
Double Excitation Contribution : 5.7090 %
||T1||/||T2|| : 4.0640
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 | | 0.959955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.075740 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061592 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.059620 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061592 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.059620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8864 %
Double Excitation Contribution : 3.1136 %
||T1||/||T2|| : 5.5783
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 | | -0.692174 |
| 3 3 | 1 1 | 53 | | 0.692174 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052904 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2999 %
Double Excitation Contribution : 4.7001 %
||T1||/||T2|| : 4.5029
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 | | 0.707521 |
| 2 2 | 1 1 | 43 | | -0.403041 |
| 2 2 | 2 1 | 44 | | -0.228886 |
| 3 3 | 1 1 | 53 | | -0.403041 |
| 3 3 | 2 1 | 54 | | -0.228886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
--------------------------
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 0.5556841529 15.1209349851
2 0.5774294378 15.7126542863
3 0.5934717659 16.1491882393
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.377014562989075
@@ 1 2 -459.355269278123671
@@ 1 3 -459.339226950045713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0451 %
Double Excitation Contribution (+/-): 0.2309 % / 0.7240 %
||T1||/||T2|| : 10.1847
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 | | 0.681539 |
| 2 2 | 1 1 | 43 | | -0.461963 |
| 3 3 | 1 1 | 53 | | -0.461963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.022369 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021047 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.021515 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021047 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.021515 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7401 %
Double Excitation Contribution (+/-): 0.2566 % / 1.0032 %
||T1||/||T2|| : 8.8529
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 | | 0.674295 |
| 2 2 | 1 1 | 43 | | 0.433193 |
| 2 2 | 2 1 | 44 | | 0.235809 |
| 3 3 | 1 1 | 53 | | 0.433193 |
| 3 3 | 2 1 | 54 | | 0.235809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.022797 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023735 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2242 %
Double Excitation Contribution (+/-): 0.1684 % / 0.6074 %
||T1||/||T2|| : 11.3092
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 | | -0.373872 |
| 1 1 | 3 2 | 24 | | -0.274406 |
| 2 2 | 1 1 | 43 | | 0.287825 |
| 2 2 | 2 1 | 44 | | -0.535349 |
| 3 3 | 1 1 | 53 | | 0.287825 |
| 3 3 | 2 1 | 54 | | -0.535349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.004057 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005030 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004343 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.004371 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003600 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.008448 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005082 |
| 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003765 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004096 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.005801 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.011876 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004196 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007158 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.003894 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.007884 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.003774 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010881 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.009739 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005913 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006029 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003842 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.005054 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.003941 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.007493 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004443 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005459 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004478 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003958 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.003940 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.004962 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.005904 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.004894 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.004102 |
| 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003765 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004096 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.005801 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.011876 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004196 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007158 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.003894 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.007884 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.003774 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010881 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.009739 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005913 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006029 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003842 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.005054 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.003941 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.007493 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004443 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005459 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004478 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003958 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.003940 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.004962 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.005904 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.004894 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.004102 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009971 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004375 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.014041 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005689 |
| 3 2 3 2 | 4 1 1 1 | 56 43 | (-) 1583 | 0.003524 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005689 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.006723 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003586 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.006723 |
| 3 2 3 2 | 1 4 1 1 | 53 46 | (-) 1424 | -0.003524 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003586 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009971 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004375 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004793 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004466 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004614 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.004459 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.004864 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.008575 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003665 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.012316 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.005494 |
| 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.006292 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | 0.003945 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005310 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.009752 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.008423 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004109 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.003941 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.003988 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007239 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.004864 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.003894 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.012316 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.006292 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.008423 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007239 |
| 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.004799 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.006818 |
| 1 1 2 2 | 5 4 1 1 | 25 24 | (-) 2277 | -0.003945 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.004799 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006818 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.004447 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008213 |
| 4 1 3 2 | 1 5 1 1 | 42 25 | (-) 2839 | -0.003945 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008213 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004793 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004466 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004614 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.004864 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.003894 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.012316 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.006292 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.008423 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007239 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.004459 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.004864 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.008575 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003665 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.012316 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.005494 |
| 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.006292 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.003945 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005310 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.009752 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.008423 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004109 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.003941 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.003988 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007239 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.004799 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006818 |
| 1 4 3 2 | 5 1 1 1 | 29 21 | (-) 3415 | 0.003945 |
| 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.004799 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.006818 |
| 1 1 3 3 | 5 4 1 1 | 29 28 | (-) 3422 | 0.003945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.003523
*******************************************************************************
--------------------------
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 0.3924881152 10.6801448993
2 0.4917178089 13.3803222212
3 0.5939529414 16.1622816906
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.540210600778153
@@ 2 2 -459.440980907018115
@@ 2 3 -459.338745774548045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4107 %
Double Excitation Contribution : 3.5893 %
||T1||/||T2|| : 5.1827
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 | | 0.972885 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.083958 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.059857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6251 %
Double Excitation Contribution : 3.3749 %
||T1||/||T2|| : 5.3508
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 | | 0.921921 |
| 1 2 | 3 1 | 23 | | 0.257630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.046917 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.056527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9368 %
Double Excitation Contribution : 4.0632 %
||T1||/||T2|| : 4.8592
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 | | -0.282959 |
| 1 2 | 3 1 | 23 | | 0.922496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.076974 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.040983 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.046297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040315
*******************************************************************************
--------------------------
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 0.3821173929 10.3979431919
2 0.4491004973 12.2206461800
3 0.5780605776 15.7298284750
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.550581323015820
@@ 2 2 -459.483598218665747
@@ 2 3 -459.354638138283349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9728 %
Double Excitation Contribution (+/-): 0.2215 % / 0.8057 %
||T1||/||T2|| : 9.8158
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 | | 0.978930 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.035388 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.022329 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2629 %
Double Excitation Contribution (+/-): 0.1225 % / 0.6146 %
||T1||/||T2|| : 11.6050
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 | | 0.891096 |
| 1 2 | 3 1 | 23 | | 0.364997 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9548 %
Double Excitation Contribution (+/-): 0.1924 % / 0.8528 %
||T1||/||T2|| : 9.7302
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 | | -0.389326 |
| 1 2 | 3 1 | 23 | | 0.897421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025129 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023148 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020447
*******************************************************************************
--------------------------
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 0.3924881152 10.6801448993
2 0.4917178089 13.3803222212
3 0.5939529414 16.1622816906
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.540210600778153
@@ 3 2 -459.440980907018115
@@ 3 3 -459.338745774548045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4107 %
Double Excitation Contribution : 3.5893 %
||T1||/||T2|| : 5.1827
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 | | 0.972885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.059857 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.083958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6251 %
Double Excitation Contribution : 3.3749 %
||T1||/||T2|| : 5.3508
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 | | 0.921921 |
| 1 3 | 3 1 | 27 | | 0.257630 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.046917 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.056527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9368 %
Double Excitation Contribution : 4.0632 %
||T1||/||T2|| : 4.8592
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 | | -0.282959 |
| 1 3 | 3 1 | 27 | | 0.922496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.040983 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.046297 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.076974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040315
*******************************************************************************
--------------------------
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 0.3821173929 10.3979431919
2 0.4491004973 12.2206461800
3 0.5780605776 15.7298284750
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.550581323015820
@@ 3 2 -459.483598218665747
@@ 3 3 -459.354638138283349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9728 %
Double Excitation Contribution (+/-): 0.2215 % / 0.8057 %
||T1||/||T2|| : 9.8158
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 | | 0.978930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030527 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.035388 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2629 %
Double Excitation Contribution (+/-): 0.1225 % / 0.6146 %
||T1||/||T2|| : 11.6050
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 | | 0.891096 |
| 1 3 | 3 1 | 27 | | 0.364997 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9548 %
Double Excitation Contribution (+/-): 0.1924 % / 0.8528 %
||T1||/||T2|| : 9.7302
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 | | -0.389326 |
| 1 3 | 3 1 | 27 | | 0.897421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023148 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023683 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020447
*******************************************************************************
--------------------------
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 0.6130661546 16.6823786777
2 0.6155215985 16.7491947066
3 0.6664563002 18.1351984430
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.319632561378853
@@ 4 2 -459.317177117419590
@@ 4 3 -459.266242415762690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2224 %
Double Excitation Contribution : 3.7776 %
||T1||/||T2|| : 5.0470
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 | | 0.689798 |
| 3 2 | 1 1 | 9 | | 0.689798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057818 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047627 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047627 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4121 %
Double Excitation Contribution : 3.5879 %
||T1||/||T2|| : 5.1837
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 | | -0.686633 |
| 3 2 | 1 1 | 9 | | 0.686633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044673 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044673 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044673 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5297 %
Double Excitation Contribution : 3.4703 %
||T1||/||T2|| : 5.2741
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 | | 0.687734 |
| 3 2 | 2 1 | 10 | | -0.687733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009696 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009696 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009744 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009744 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.013879 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.008993 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033493 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015669 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.013756 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.027586 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014545 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009641 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033493 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009641 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.008344 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.007773 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019171 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.027585 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019171 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033493 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.027586 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009641 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019171 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.013879 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015669 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.008993 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.013756 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033493 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.027586 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014545 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.008344 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.007773 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009641 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019171 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007938 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014589 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.007938 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014589 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.007938 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014589 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.015580 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015580 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007938 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014589 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.015580 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015579 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007573 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012030 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.007939 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017247 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022327 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013917 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007573 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012030 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.012175 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022046 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008539 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022327 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.020973 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.007939 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.022690 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017039 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018023 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010400 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007567 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018023 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.007939 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022327 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007573 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.020973 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012030 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.011308 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.010292 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.020973 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.010751 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010431 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007663 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018023 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010270 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.010150 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012670 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018023 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008046 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011913 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.007939 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017247 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.011308 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022327 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013917 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.010751 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012030 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017039 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018023 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010431 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010270 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.010150 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.012175 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012670 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010400 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007573 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007567 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008539 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.010292 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.020973 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007663 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018023 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.022690 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022046 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018023 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018023 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008046 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.007451
*******************************************************************************
--------------------------
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 0.5953767945 16.2010267049
2 0.6167727302 16.7832397319
3 0.6366530888 17.3242118075
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.337321921428952
@@ 4 2 -459.315925985724164
@@ 4 3 -459.296045627140870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1350 %
Double Excitation Contribution (+/-): 0.1473 % / 0.7177 %
||T1||/||T2|| : 10.7053
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 | | 0.691080 |
| 3 2 | 1 1 | 9 | | 0.691080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020627 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9136 %
Double Excitation Contribution (+/-): 0.1593 % / 0.9271 %
||T1||/||T2|| : 9.5417
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 | | -0.697828 |
| 3 2 | 1 1 | 9 | | 0.697828 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027343 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2899 %
Double Excitation Contribution (+/-): 0.1079 % / 0.6022 %
||T1||/||T2|| : 11.8245
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 | | 0.689459 |
| 3 2 | 2 1 | 10 | | 0.689459 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004945 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004945 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005587 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | 0.003497 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005587 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | -0.003497 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006776 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007111 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005013 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.004906 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.003735 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004334 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.016700 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004766 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.004953 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004348 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.012734 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.008927 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004334 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.016700 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004348 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.012734 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004766 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.008927 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006776 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005013 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007111 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.004906 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.003735 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.004953 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004726 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003520 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004039 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007753 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.003613 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003520 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004775 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004039 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006121 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007753 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003699 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005656 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.007798 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004349 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003404 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.003984 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003527 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005240 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003469 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003469 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003699 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.007798 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.003984 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003527 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004726 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003555 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005240 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004432 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004643 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006118 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.011573 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007049 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003820 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003402 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006167 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003398 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.006148 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008538 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004110 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003667 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007097 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012435 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005333 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005761 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005359 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003894 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003545 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004110 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007097 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005518 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.003641 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004900 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005448 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004267 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.010846 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005473 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | (-) 2632 | -0.003401 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005689 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003807 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009111 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003633 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005122 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003450 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005165 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006131 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004287 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004357 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004432 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004643 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005518 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006118 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.011573 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007049 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005473 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003402 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006167 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005333 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005761 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | (-) 3262 | -0.003401 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003633 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005122 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003450 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005165 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003398 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.006148 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006131 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005359 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003820 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003667 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003894 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.003641 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004900 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005448 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004267 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.010846 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003807 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009111 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012435 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005689 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008538 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003545 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004287 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003371
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 : -459.9326987159313944
Iter. 1: Coupled cluster CC3 energy : -459.9394426727327527
Iter. 2: Coupled cluster CC3 energy : -459.9398322318722308
Iter. 3: Coupled cluster CC3 energy : -459.9399035042892478
Iter. 4: Coupled cluster CC3 energy : -459.9399050902089812
Iter. 5: Coupled cluster CC3 energy : -459.9399046173226679
Iter. 6: Coupled cluster CC3 energy : -459.9399047223789694
Iter. 7: Coupled cluster CC3 energy : -459.9399047488969359
Iter. 8: Coupled cluster CC3 energy : -459.9399047458931591
CC3 energy converged to within 0.10D-07 is -459.939904745893
Final 2-norm of the CC vector function: 2.63045183D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9326987159
Total CC3 energy: -459.9399047459
+--------------------------------------------+
! 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= 0.655212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5739903317 15.6190714481
2 0.6111423567 16.6300294739
3 0.6531758484 17.7738189688
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.365914414213591
@@ 1 2 -459.328762389238079
@@ 1 3 -459.286728897443709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9496 %
Double Excitation Contribution : 7.0504 %
||T1||/||T2|| : 3.6309
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 | | 0.953035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084567 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071948 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067517 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071948 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4326 %
Double Excitation Contribution : 3.5674 %
||T1||/||T2|| : 5.1992
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 | | -0.690785 |
| 3 3 | 1 1 | 53 | | 0.690785 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056935 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5168 %
Double Excitation Contribution : 5.4832 %
||T1||/||T2|| : 4.1518
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 | | 0.694164 |
| 2 2 | 1 1 | 43 | | -0.415508 |
| 2 2 | 2 1 | 44 | | -0.220809 |
| 3 3 | 1 1 | 53 | | -0.415508 |
| 3 3 | 2 1 | 54 | | -0.220809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051370 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.049701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046832
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= 0.653176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573991 15.619087
2 0.611144 16.630067
3 0.653177 17.773854
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.286727626150366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9496 %
Double Excitation Contribution : 7.0504 %
||T1||/||T2|| : 3.6309
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 | | 0.953035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084567 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071948 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067517 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071948 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4326 %
Double Excitation Contribution : 3.5674 %
||T1||/||T2|| : 5.1992
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 | | -0.690785 |
| 3 3 | 1 1 | 53 | | 0.690785 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056935 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5168 %
Double Excitation Contribution : 5.4832 %
||T1||/||T2|| : 4.1518
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 | | 0.694164 |
| 2 2 | 1 1 | 43 | | -0.415508 |
| 2 2 | 2 1 | 44 | | -0.220809 |
| 3 3 | 1 1 | 53 | | -0.415508 |
| 3 3 | 2 1 | 54 | | -0.220809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.051370 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.049701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046832
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= 0.611144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574038 15.620373
2 0.611194 16.631444
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.328710388400509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9736 %
Double Excitation Contribution : 7.0264 %
||T1||/||T2|| : 3.6376
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 | | 0.953163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084413 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071727 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067384 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071727 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192846
Printed all double excitations greater than 0.053015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4394 %
Double Excitation Contribution : 3.5606 %
||T1||/||T2|| : 5.2044
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 | | -0.690810 |
| 3 3 | 1 1 | 53 | | 0.690810 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056864 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037739
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574079 15.621480
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.365825887392077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9943 %
Double Excitation Contribution : 7.0057 %
||T1||/||T2|| : 3.6434
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 | | 0.953271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.084284 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.071553 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.067271 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.071553 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.067271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192867
Printed all double excitations greater than 0.052936
--------------------------
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= 0.593472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5544310176 15.0868354386
2 0.5758357915 15.6692889642
3 0.5928699172 16.1328111042
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.385473728264685
@@ 1 2 -459.364068954398249
@@ 1 3 -459.347034828665471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8107 %
Double Excitation Contribution (+/-): 0.2841 % / 0.9052 %
||T1||/||T2|| : 9.1149
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 | | 0.703809 |
| 2 2 | 1 1 | 43 | | -0.445984 |
| 3 3 | 1 1 | 53 | | -0.445984 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025869 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025456 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025019 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025456 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5078 %
Double Excitation Contribution (+/-): 0.3113 % / 1.1809 %
||T1||/||T2|| : 8.1251
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 | | 0.648055 |
| 2 2 | 1 1 | 43 | | 0.459643 |
| 2 2 | 2 1 | 44 | | 0.222749 |
| 3 3 | 1 1 | 53 | | 0.459643 |
| 3 3 | 2 1 | 54 | | 0.222749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024788 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026624 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1285 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6843 %
||T1||/||T2|| : 10.6652
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 | | -0.385684 |
| 1 1 | 3 2 | 24 | | -0.277859 |
| 2 2 | 1 1 | 43 | | 0.281061 |
| 2 2 | 2 1 | 44 | | -0.534078 |
| 3 3 | 1 1 | 53 | | 0.281061 |
| 3 3 | 2 1 | 54 | | -0.534078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.004221 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005480 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004701 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.004822 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003755 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.009360 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005389 |
| 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003842 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004172 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006330 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.012931 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004532 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007732 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.004115 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.008409 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.004211 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.012367 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.010891 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006370 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006364 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003904 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.005477 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.004364 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.008164 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004728 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005739 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004664 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003980 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.004140 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.005192 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.006245 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005215 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.004238 |
| 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003842 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004172 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006330 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.012931 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004532 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007732 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.004115 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.008409 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.004211 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.012367 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.010891 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006370 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006364 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003904 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.005477 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.004364 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.008164 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004728 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005739 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004664 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003980 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.004140 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.005192 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.006245 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005215 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.004238 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010636 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004404 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.015426 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006259 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006259 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007093 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007093 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010636 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004404 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004886 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004615 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004784 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.004633 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.005009 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009163 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003996 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.012980 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.005992 |
| 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.006527 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | 0.004214 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005704 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.010745 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.008904 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004395 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004164 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004108 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007319 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.005009 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004115 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.012980 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.006527 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.008904 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007319 |
| 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.005281 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.007875 |
| 1 1 2 2 | 5 4 1 1 | 25 24 | (-) 2277 | -0.004379 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005281 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007875 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.004942 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008368 |
| 4 1 3 2 | 1 5 1 1 | 42 25 | (-) 2839 | -0.004379 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008368 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004886 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004615 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004784 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.005009 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004115 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.012980 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.006527 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.008904 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007319 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.004633 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.005009 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009163 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003996 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.012980 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.005992 |
| 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.006527 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004214 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005704 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.010745 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.008904 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004395 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004164 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004108 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007319 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005281 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007875 |
| 1 4 3 2 | 5 1 1 1 | 29 21 | (-) 3415 | 0.004379 |
| 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.005281 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.007875 |
| 1 1 3 3 | 5 4 1 1 | 29 28 | (-) 3422 | 0.004379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003734
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= 0.592870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554431 15.086826
2 0.575835 15.669277
3 0.592870 16.132814
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 -459.347034723316256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8106 %
Double Excitation Contribution (+/-): 0.2841 % / 0.9053 %
||T1||/||T2|| : 9.1147
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 | | 0.703824 |
| 2 2 | 1 1 | 43 | | -0.445974 |
| 3 3 | 1 1 | 53 | | -0.445974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025870 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025457 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025019 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025457 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5079 %
Double Excitation Contribution (+/-): 0.3113 % / 1.1808 %
||T1||/||T2|| : 8.1251
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 | | 0.648039 |
| 2 2 | 1 1 | 43 | | 0.459655 |
| 2 2 | 2 1 | 44 | | 0.222748 |
| 3 3 | 1 1 | 53 | | 0.459655 |
| 3 3 | 2 1 | 54 | | 0.222748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024788 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026624 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1285 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6843 %
||T1||/||T2|| : 10.6653
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 | | -0.385685 |
| 1 1 | 3 2 | 24 | | -0.277860 |
| 2 2 | 1 1 | 43 | | 0.281058 |
| 2 2 | 2 1 | 44 | | -0.534080 |
| 3 3 | 1 1 | 53 | | 0.281058 |
| 3 3 | 2 1 | 54 | | -0.534080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.004220 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005480 |
| 1 1 1 1 | 3 2 2 1 | 24 2 | (-) 278 | -0.004701 |
| 1 1 1 1 | 5 2 2 1 | 26 2 | (-) 327 | -0.004822 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003755 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.009360 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005389 |
| 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.003842 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004171 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006330 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.012931 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004532 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.007732 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (+) 950 | 0.004115 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (-) 951 | -0.008409 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.004210 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.012367 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.010891 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.006370 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006364 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.003904 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.005476 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | 0.004364 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.008164 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | -0.004728 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | 0.005739 |
| 2 1 2 1 | 4 3 1 2 | 46 24 | (-) 1059 | -0.004664 |
| 2 1 2 1 | 7 3 1 2 | 49 24 | (-) 1200 | 0.003980 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (+) 1016 | -0.004140 |
| 2 1 2 1 | 3 5 1 2 | 45 26 | (-) 1016 | 0.005192 |
| 2 1 2 1 | 2 6 1 2 | 44 27 | (+) 973 | -0.006245 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005215 |
| 2 1 2 1 | 2 12 1 2 | 44 33 | (+) 979 | 0.004238 |
| 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.003842 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004171 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006330 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.012931 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004532 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.007732 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (+) 1435 | -0.004115 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (-) 1436 | -0.008409 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.004210 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.012367 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.010891 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.006370 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006364 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.003904 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.005476 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | 0.004364 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.008164 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | -0.004728 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | 0.005739 |
| 3 1 3 1 | 4 3 1 2 | 56 24 | (-) 1564 | -0.004664 |
| 3 1 3 1 | 7 3 1 2 | 59 24 | (-) 1735 | 0.003980 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (+) 1511 | -0.004140 |
| 3 1 3 1 | 3 5 1 2 | 55 26 | (-) 1511 | 0.005192 |
| 3 1 3 1 | 2 6 1 2 | 54 27 | (+) 1458 | -0.006245 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005215 |
| 3 1 3 1 | 2 12 1 2 | 54 33 | (+) 1464 | 0.004238 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010636 |
| 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | 0.004404 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.015426 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006259 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006259 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.007093 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.007093 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010636 |
| 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | 0.004404 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.004886 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004616 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004784 |
| 1 2 2 1 | 2 1 1 1 | 22 1 | (-) 2185 | -0.004633 |
| 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | 0.005009 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009163 |
| 1 2 2 1 | 3 2 1 1 | 23 2 | (-) 2208 | 0.003996 |
| 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | -0.012980 |
| 1 2 2 1 | 2 1 1 2 | 22 11 | (-) 2195 | 0.005992 |
| 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | -0.006527 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | 0.004214 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005704 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.010745 |
| 1 2 2 1 | 4 2 1 2 | 24 12 | (-) 2241 | 0.008904 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004395 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004164 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004108 |
| 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007319 |
| 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | -0.005009 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004115 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.012980 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.006527 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.008904 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007319 |
| 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | -0.005281 |
| 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.007875 |
| 1 1 2 2 | 5 4 1 1 | 25 24 | (-) 2277 | -0.004379 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.005281 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.007875 |
| 4 1 3 2 | 1 4 1 1 | 42 24 | (+) 2838 | 0.004942 |
| 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | 0.008368 |
| 4 1 3 2 | 1 5 1 1 | 42 25 | (-) 2839 | -0.004379 |
| 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008368 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.004886 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004616 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004784 |
| 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | -0.005009 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004115 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.012980 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.006527 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.008904 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007319 |
| 1 3 3 1 | 2 1 1 1 | 26 1 | (-) 3314 | -0.004633 |
| 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | -0.005009 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009163 |
| 1 3 3 1 | 3 2 1 1 | 27 2 | (-) 3341 | 0.003996 |
| 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | 0.012980 |
| 1 3 3 1 | 2 1 1 2 | 26 11 | (-) 3324 | 0.005992 |
| 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | 0.006527 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004214 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005704 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.010745 |
| 1 3 3 1 | 4 2 1 2 | 28 12 | (-) 3378 | -0.008904 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004395 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004164 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004108 |
| 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007319 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.005281 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.007875 |
| 1 4 3 2 | 5 1 1 1 | 29 21 | (-) 3415 | 0.004379 |
| 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | 0.005281 |
| 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.007875 |
| 1 1 3 3 | 5 4 1 1 | 29 28 | (-) 3422 | 0.004379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003734
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= 0.575835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554443 15.087148
2 0.575849 15.669647
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.364055802386645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8120 %
Double Excitation Contribution (+/-): 0.2837 % / 0.9043 %
||T1||/||T2|| : 9.1201
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 | | 0.703760 |
| 2 2 | 1 1 | 43 | | -0.446024 |
| 3 3 | 1 1 | 53 | | -0.446024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025854 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025429 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.025003 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025429 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.025003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5093 %
Double Excitation Contribution (+/-): 0.3110 % / 1.1797 %
||T1||/||T2|| : 8.1292
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 | | 0.648129 |
| 2 2 | 1 1 | 43 | | 0.459612 |
| 2 2 | 2 1 | 44 | | 0.222732 |
| 3 3 | 1 1 | 53 | | 0.459612 |
| 3 3 | 2 1 | 54 | | 0.222732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024773 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026599 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024419
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554458 15.087568
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.385446812493683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8136 %
Double Excitation Contribution (+/-): 0.2833 % / 0.9031 %
||T1||/||T2|| : 9.1264
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 | | 0.703799 |
| 2 2 | 1 1 | 43 | | -0.446005 |
| 3 3 | 1 1 | 53 | | -0.446005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.025835 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025397 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.024983 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025397 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.024983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021784
*******************************************************************************
--------------------------
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= 0.593953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904032652 10.6234132462
2 0.4901903021 13.3387566466
3 0.5918826946 16.1059474107
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.549501480691674
@@ 2 2 -459.449714443786320
@@ 2 3 -459.348022051267435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7752 %
Double Excitation Contribution : 4.2248 %
||T1||/||T2|| : 4.7613
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 | | 0.969664 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.093242 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2549 %
Double Excitation Contribution : 3.7451 %
||T1||/||T2|| : 5.0697
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 | | 0.921244 |
| 1 2 | 3 1 | 23 | | 0.254875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051628 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.041674 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3272 %
Double Excitation Contribution : 4.6728 %
||T1||/||T2|| : 4.5167
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 | | -0.279245 |
| 1 2 | 3 1 | 23 | | 0.920295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.083580 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045481 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.051977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043233
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= 0.591883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390404 10.623435
2 0.490192 13.338807
3 0.591884 16.105983
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.348020750346109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7752 %
Double Excitation Contribution : 4.2248 %
||T1||/||T2|| : 4.7613
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 | | 0.969664 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.093242 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2549 %
Double Excitation Contribution : 3.7451 %
||T1||/||T2|| : 5.0697
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 | | 0.921244 |
| 1 2 | 3 1 | 23 | | 0.254874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051628 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.041674 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3272 %
Double Excitation Contribution : 4.6728 %
||T1||/||T2|| : 4.5167
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 | | -0.279241 |
| 1 2 | 3 1 | 23 | | 0.920296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.083580 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.045481 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.051977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043233
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= 0.490192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390497 10.625960
2 0.490301 13.341760
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= 0.490301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390497 10.625958
2 0.490301 13.341757
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.449604181703819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8022 %
Double Excitation Contribution : 4.1978 %
||T1||/||T2|| : 4.7772
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 | | 0.969803 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.092805 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0785
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 | | 0.921323 |
| 1 2 | 3 1 | 23 | | 0.254855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.051450 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.041477 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.061253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390585 10.628367
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.549319447353355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8259 %
Double Excitation Contribution : 4.1741 %
||T1||/||T2|| : 4.7913
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 | | 0.969923 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.092424 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040861
*******************************************************************************
--------------------------
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= 0.578061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804251458 10.3518948067
2 0.4483890228 12.2012859746
3 0.5765169467 15.6878241409
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.559479600050054
@@ 2 2 -459.491515723104612
@@ 2 3 -459.363387799165992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7786 %
Double Excitation Contribution (+/-): 0.2722 % / 0.9492 %
||T1||/||T2|| : 8.9928
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 | | 0.978065 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039433 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026335 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1822 %
Double Excitation Contribution (+/-): 0.1375 % / 0.6802 %
||T1||/||T2|| : 11.0128
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 | | 0.892339 |
| 1 2 | 3 1 | 23 | | 0.362042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018801 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7787 %
Double Excitation Contribution (+/-): 0.2316 % / 0.9896 %
||T1||/||T2|| : 8.9935
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 | | -0.386887 |
| 1 2 | 3 1 | 23 | | 0.897624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027354 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022625 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025640 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.576517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380424 10.351871
2 0.448390 12.201300
3 0.576517 15.687813
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.363388211713357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7786 %
Double Excitation Contribution (+/-): 0.2722 % / 0.9492 %
||T1||/||T2|| : 8.9928
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 | | 0.978065 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039433 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026335 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1822 %
Double Excitation Contribution (+/-): 0.1375 % / 0.6802 %
||T1||/||T2|| : 11.0128
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 | | 0.892339 |
| 1 2 | 3 1 | 23 | | 0.362041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018801 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7787 %
Double Excitation Contribution (+/-): 0.2316 % / 0.9896 %
||T1||/||T2|| : 8.9935
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 | | -0.386885 |
| 1 2 | 3 1 | 23 | | 0.897625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.027354 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022625 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025640 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.448390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380526 10.354626
2 0.448497 12.204212
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= 0.448497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380526 10.354628
2 0.448497 12.204211
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.491408228139449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.2696 % / 0.9418 %
||T1||/||T2|| : 9.0306
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 | | 0.978116 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039198 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.026094 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1852 %
Double Excitation Contribution (+/-): 0.1369 % / 0.6779 %
||T1||/||T2|| : 11.0334
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 | | 0.892372 |
| 1 2 | 3 1 | 23 | | 0.362028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018716 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018053
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380578 10.356054
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.559326767120979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.2683 % / 0.9384 %
||T1||/||T2|| : 9.0482
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 | | 0.978141 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.039096 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025994 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
*******************************************************************************
--------------------------
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= 0.593953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904032652 10.6234132462
2 0.4901903021 13.3387566466
3 0.5918826946 16.1059474107
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.549501480691674
@@ 3 2 -459.449714443786320
@@ 3 3 -459.348022051267435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7752 %
Double Excitation Contribution : 4.2248 %
||T1||/||T2|| : 4.7613
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 | | 0.969664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069361 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.093242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2549 %
Double Excitation Contribution : 3.7451 %
||T1||/||T2|| : 5.0697
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 | | 0.921244 |
| 1 3 | 3 1 | 27 | | 0.254875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.041674 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051628 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3272 %
Double Excitation Contribution : 4.6728 %
||T1||/||T2|| : 4.5167
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 | | -0.279245 |
| 1 3 | 3 1 | 27 | | 0.920295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045481 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.051977 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.083580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043233
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= 0.591883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390404 10.623435
2 0.490192 13.338807
3 0.591884 16.105983
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.348020750346109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7752 %
Double Excitation Contribution : 4.2248 %
||T1||/||T2|| : 4.7613
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 | | 0.969664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069361 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.093242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2549 %
Double Excitation Contribution : 3.7451 %
||T1||/||T2|| : 5.0697
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 | | 0.921244 |
| 1 3 | 3 1 | 27 | | 0.254874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.041674 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051628 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3272 %
Double Excitation Contribution : 4.6728 %
||T1||/||T2|| : 4.5167
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 | | -0.279241 |
| 1 3 | 3 1 | 27 | | 0.920296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.045481 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.051977 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.083580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043233
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= 0.490192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390497 10.625960
2 0.490301 13.341760
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= 0.490301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390497 10.625958
2 0.490301 13.341757
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.449604181703819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8022 %
Double Excitation Contribution : 4.1978 %
||T1||/||T2|| : 4.7772
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 | | 0.969803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068920 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.092805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0785
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 | | 0.921323 |
| 1 3 | 3 1 | 27 | | 0.254855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.041477 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.051450 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.061253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390585 10.628367
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.549319447353355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8259 %
Double Excitation Contribution : 4.1741 %
||T1||/||T2|| : 4.7913
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 | | 0.969923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068528 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.092424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040861
*******************************************************************************
--------------------------
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= 0.578061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804251458 10.3518948067
2 0.4483890228 12.2012859746
3 0.5765169467 15.6878241409
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.559479600050054
@@ 3 2 -459.491515723104612
@@ 3 3 -459.363387799165992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7786 %
Double Excitation Contribution (+/-): 0.2722 % / 0.9492 %
||T1||/||T2|| : 8.9928
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 | | 0.978065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035288 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039433 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1822 %
Double Excitation Contribution (+/-): 0.1375 % / 0.6802 %
||T1||/||T2|| : 11.0128
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 | | 0.892339 |
| 1 3 | 3 1 | 27 | | 0.362042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018801 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7787 %
Double Excitation Contribution (+/-): 0.2316 % / 0.9896 %
||T1||/||T2|| : 8.9935
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 | | -0.386887 |
| 1 3 | 3 1 | 27 | | 0.897624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025640 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022625 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.026547 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.576517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380424 10.351871
2 0.448390 12.201300
3 0.576517 15.687813
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.363388211713357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7786 %
Double Excitation Contribution (+/-): 0.2722 % / 0.9492 %
||T1||/||T2|| : 8.9928
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 | | 0.978065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035288 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039433 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1822 %
Double Excitation Contribution (+/-): 0.1375 % / 0.6802 %
||T1||/||T2|| : 11.0128
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 | | 0.892339 |
| 1 3 | 3 1 | 27 | | 0.362041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018801 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7787 %
Double Excitation Contribution (+/-): 0.2316 % / 0.9896 %
||T1||/||T2|| : 8.9935
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 | | -0.386885 |
| 1 3 | 3 1 | 27 | | 0.897625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025640 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022625 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.026547 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.027354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.448390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380526 10.354626
2 0.448497 12.204212
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= 0.448497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380526 10.354628
2 0.448497 12.204211
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.491408228139449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.2696 % / 0.9418 %
||T1||/||T2|| : 9.0306
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 | | 0.978116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035011 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039198 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.026094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1852 %
Double Excitation Contribution (+/-): 0.1369 % / 0.6779 %
||T1||/||T2|| : 11.0334
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 | | 0.892372 |
| 1 3 | 3 1 | 27 | | 0.362028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018716 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018053
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380578 10.356054
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.559326767120979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.2683 % / 0.9384 %
||T1||/||T2|| : 9.0482
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 | | 0.978141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034897 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.039096 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
*******************************************************************************
--------------------------
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= 0.666456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6111298785 16.6296899258
2 0.6137396746 16.7007060895
3 0.6657606538 18.1162689422
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.328774867403126
@@ 4 2 -459.326165071327694
@@ 4 3 -459.274144092100073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6612 %
Double Excitation Contribution : 4.3388 %
||T1||/||T2|| : 4.6955
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 | | 0.688017 |
| 3 2 | 1 1 | 9 | | 0.688017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061031 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052418 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052418 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8806 %
Double Excitation Contribution : 4.1194 %
||T1||/||T2|| : 4.8245
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 | | -0.685198 |
| 3 2 | 1 1 | 9 | | 0.685198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049579 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049579 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049579 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2380 %
Double Excitation Contribution : 3.7620 %
||T1||/||T2|| : 5.0578
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 | | 0.687140 |
| 3 2 | 2 1 | 10 | | -0.687140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009754 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009754 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009975 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009975 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.014761 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009517 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034986 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017061 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.014876 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029236 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015147 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009816 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034986 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009816 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.008768 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.008008 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019439 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029236 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019439 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034986 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029236 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009816 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019439 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.014761 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017061 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009517 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.014876 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034986 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029236 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015147 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.008768 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.008008 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009816 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019439 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.008546 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015632 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.008546 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015632 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.008546 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015632 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016120 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016120 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.008546 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015632 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016120 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016120 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012170 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008590 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017890 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.023380 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014614 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012170 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.012835 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023284 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008640 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.023380 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.022335 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008590 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.024063 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017864 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018119 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010643 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018119 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008590 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.023380 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.022335 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012170 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.012122 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.011008 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.022335 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011222 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010565 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007921 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018119 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010949 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.010745 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013341 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018119 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008166 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012191 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008590 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017890 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.012122 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.023380 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014614 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011222 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012170 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017864 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018119 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010565 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010949 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.010745 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.012835 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013341 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010643 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008640 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.011008 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.022335 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007921 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018119 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.024063 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023284 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018119 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018119 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008166 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.007758
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= 0.665761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611130 16.629707
2 0.613740 16.700719
3 0.665761 18.116284
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 -459.274143529372111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6612 %
Double Excitation Contribution : 4.3388 %
||T1||/||T2|| : 4.6955
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 | | 0.688017 |
| 3 2 | 1 1 | 9 | | 0.688017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.061031 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052418 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052418 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.061031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8806 %
Double Excitation Contribution : 4.1194 %
||T1||/||T2|| : 4.8245
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 | | -0.685198 |
| 3 2 | 1 1 | 9 | | 0.685198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049579 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049579 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049579 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2380 %
Double Excitation Contribution : 3.7620 %
||T1||/||T2|| : 5.0578
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 | | 0.687140 |
| 3 2 | 2 1 | 10 | | -0.687140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009754 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009754 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009975 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009975 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.014761 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | 0.009517 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.034986 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.017061 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | -0.014876 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029236 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.015147 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009816 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.034986 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009816 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.008768 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | -0.008008 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019439 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029236 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019439 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.034986 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029236 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009816 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019439 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.014761 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.017061 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | -0.009517 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | 0.014876 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.034986 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029236 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.015147 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.008768 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | 0.008008 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009816 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019439 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.008546 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015632 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | 1149 | 0.008546 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015632 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | 1237 | 0.008546 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015632 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.016120 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016120 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.008546 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015632 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.016120 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016120 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012170 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.008590 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017890 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.023380 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.014614 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012170 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.012835 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.023284 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008640 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.023380 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.022335 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.008590 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.024063 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017864 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018119 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010643 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018119 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.008590 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.023380 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.022335 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012170 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.012122 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.011008 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.022335 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.011222 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010565 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007921 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018119 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.010949 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.010745 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.013341 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018119 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008166 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012191 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.008590 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017890 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.012122 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.023380 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.014614 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.011222 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012170 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017864 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018119 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010565 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.010949 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.010745 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.012835 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.013341 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010643 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008640 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.011008 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.022335 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007921 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018119 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.024063 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.023284 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018119 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018119 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008166 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.007758
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= 0.613740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611190 16.631313
2 0.613791 16.702105
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.326113667146899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6729 %
Double Excitation Contribution : 4.3271 %
||T1||/||T2|| : 4.7021
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 | | 0.688059 |
| 3 2 | 1 1 | 9 | | 0.688059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060951 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052314 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052314 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8897 %
Double Excitation Contribution : 4.1103 %
||T1||/||T2|| : 4.8300
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 | | -0.685233 |
| 3 2 | 1 1 | 9 | | 0.685233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049497 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049497 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049497 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195847
Printed all double excitations greater than 0.040548
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611192 16.631373
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 -459.328712999764434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6729 %
Double Excitation Contribution : 4.3271 %
||T1||/||T2|| : 4.7021
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 | | 0.688059 |
| 3 2 | 1 1 | 9 | | 0.688059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060951 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052314 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052314 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041603
*******************************************************************************
--------------------------
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= 0.636653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5939358640 16.1618169902
2 0.6152703186 16.7423570321
3 0.6364452718 17.3185568204
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.345968881937267
@@ 4 2 -459.324634427303920
@@ 4 3 -459.303459474062663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0043 %
Double Excitation Contribution (+/-): 0.1692 % / 0.8265 %
||T1||/||T2|| : 9.9717
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 | | 0.691456 |
| 3 2 | 1 1 | 9 | | 0.691456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023053 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7336 %
Double Excitation Contribution (+/-): 0.1896 % / 1.0769 %
||T1||/||T2|| : 8.8296
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 | | -0.697508 |
| 3 2 | 1 1 | 9 | | 0.697508 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029118 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.1197 % / 0.6557 %
||T1||/||T2|| : 11.3124
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 | | 0.690342 |
| 3 2 | 2 1 | 10 | | 0.690342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005015 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005015 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005693 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005693 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.007081 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007440 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005508 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005294 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.003812 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004486 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017475 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004868 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003540 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.005153 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004571 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013528 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.009052 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004486 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017475 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004571 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013528 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004868 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.009052 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.007081 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005508 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007440 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005294 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003540 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.003812 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.005153 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004831 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003869 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004440 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008354 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004022 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003869 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005411 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004440 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006694 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008354 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003831 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005969 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.008130 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004454 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003527 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004041 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003587 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005320 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003552 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003552 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003831 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.008130 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004041 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003587 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004831 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003656 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005320 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004764 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004584 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006409 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.012193 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007402 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003918 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006251 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003603 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.006474 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.009055 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004434 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004157 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007888 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013383 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005659 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005816 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005482 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003960 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004434 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007888 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005908 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.004033 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005245 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005971 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004576 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011592 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005695 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.006025 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003986 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009174 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003928 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005459 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003690 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005449 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006401 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004345 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004479 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004764 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004584 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005908 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006409 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.012193 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007402 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005695 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006251 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005659 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005816 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003928 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005459 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003690 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005449 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003603 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.006474 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006401 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005482 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003918 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004157 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003960 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.004033 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005245 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005971 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004576 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011592 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003986 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009174 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013383 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.006025 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.009055 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004345 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.003522
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= 0.636445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593936 16.161818
2 0.615270 16.742357
3 0.636445 17.318559
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 -459.303459394674292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0043 %
Double Excitation Contribution (+/-): 0.1692 % / 0.8265 %
||T1||/||T2|| : 9.9717
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 | | 0.691456 |
| 3 2 | 1 1 | 9 | | 0.691456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023053 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7336 %
Double Excitation Contribution (+/-): 0.1896 % / 1.0769 %
||T1||/||T2|| : 8.8296
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 | | -0.697508 |
| 3 2 | 1 1 | 9 | | 0.697508 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029118 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.1197 % / 0.6557 %
||T1||/||T2|| : 11.3124
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 | | 0.690342 |
| 3 2 | 2 1 | 10 | | 0.690342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005015 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005015 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005693 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005693 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.007081 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | -0.007440 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.005508 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | 0.005294 |
| 1 2 3 1 | 4 2 1 1 | 28 2 | (-) 73 | 0.003812 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.004486 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.017475 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.004868 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003540 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.005153 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.004571 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.013528 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.009052 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.004486 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.017475 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.004571 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.013528 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.004868 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.009052 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.007081 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.005508 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | -0.007440 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | 0.005294 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003540 |
| 3 1 1 2 | 2 12 1 1 | 2 32 | (-) 1397 | -0.003812 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.005153 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004831 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.003869 |
| 4 1 2 2 | 4 6 1 1 | 24 26 | (-) 1149 | -0.004440 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008354 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.004022 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.003869 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.005411 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (-) 1237 | -0.004440 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006694 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008354 |
| 4 1 2 2 | 4 10 1 1 | 24 30 | (-) 1329 | 0.003831 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.005969 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.008130 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004454 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003527 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | 0.004041 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003587 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | -0.005320 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003552 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003552 |
| 1 1 3 2 | 2 8 1 1 | 26 28 | (-) 1241 | 0.003831 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.008130 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | -0.004041 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003587 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004831 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003656 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | -0.005320 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004764 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004584 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | -0.006409 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.012193 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007402 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003918 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006251 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | 0.003603 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.006474 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.009055 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004434 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004157 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007888 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013383 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005659 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005816 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005482 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003960 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004434 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007888 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005908 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.004033 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.005245 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005971 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004576 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.011592 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005695 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.006025 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003986 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009174 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003928 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005459 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003690 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005449 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006401 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004345 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004479 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004764 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004584 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005908 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | 0.006409 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.012193 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.007402 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005695 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006251 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005659 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005816 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003928 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005459 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003690 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005449 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | 0.003603 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.006474 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006401 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005482 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003918 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004157 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003960 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.004033 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.005245 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005971 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.004576 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.011592 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003986 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009174 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013383 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.006025 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.009055 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004345 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.003522
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= 0.615270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593938 16.161877
2 0.615292 16.742940
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.324613016234821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0043 %
Double Excitation Contribution (+/-): 0.1692 % / 0.8265 %
||T1||/||T2|| : 9.9717
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 | | 0.691456 |
| 3 2 | 1 1 | 9 | | 0.691456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023053 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.1894 % / 1.0757 %
||T1||/||T2|| : 8.8343
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 | | -0.697514 |
| 3 2 | 1 1 | 9 | | 0.697514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029100 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593974 16.162843
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.345931184880726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0061 %
Double Excitation Contribution (+/-): 0.1689 % / 0.8250 %
||T1||/||T2|| : 9.9808
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 | | 0.691464 |
| 3 2 | 1 1 | 9 | | 0.691464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.023020 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.023020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019939
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.7091848234
Total MP2 energy: -459.9128111413
Total CC2 energy: -459.9132735439
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5841386 | 15.89522 | 128203.602 | 96.15 |
| ^1A1 | 2 | 0.6180706 | 16.81856 | 135650.818 | 98.01 |
| ^1A1 | 3 | 0.6633851 | 18.05163 | 145596.202 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5587775 | 15.20511 | 122637.480 | 99.39 |
| ^3A1 | 2 | 0.5829163 | 15.86196 | 127935.345 | 99.03 |
| ^3A1 | 3 | 0.5971934 | 16.25046 | 131068.795 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3943273 | 10.73019 | 86544.830 | 97.25 |
| ^1B1 | 2 | 0.4960381 | 13.49788 | 108867.777 | 97.80 |
| ^1B1 | 3 | 0.5994095 | 16.31076 | 131555.184 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3837933 | 10.44355 | 84232.889 | 99.16 |
| ^3B1 | 2 | 0.4519128 | 12.29717 | 99183.403 | 99.49 |
| ^3B1 | 3 | 0.5822205 | 15.84303 | 127782.628 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3943273 | 10.73019 | 86544.830 | 97.25 |
| ^1B2 | 2 | 0.4960381 | 13.49788 | 108867.777 | 97.80 |
| ^1B2 | 3 | 0.5994095 | 16.31076 | 131555.184 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3837933 | 10.44355 | 84232.889 | 99.16 |
| ^3B2 | 2 | 0.4519128 | 12.29717 | 99183.403 | 99.49 |
| ^3B2 | 3 | 0.5822205 | 15.84303 | 127782.628 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6180707 | 16.81856 | 135650.835 | 97.59 |
| ^1A2 | 2 | 0.6207833 | 16.89237 | 136246.186 | 97.72 |
| ^1A2 | 3 | 0.6738768 | 18.33712 | 147898.872 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5984822 | 16.28553 | 131351.648 | 99.38 |
| ^3A2 | 2 | 0.6226000 | 16.94181 | 136644.904 | 99.28 |
| ^3A2 | 3 | 0.6406694 | 17.43350 | 140610.669 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3291349460
2 ^1A1 -459.2952029363
3 ^1A1 -459.2498884299
1 ^3A1 -459.3544960671
2 ^3A1 -459.3303572174
3 ^3A1 -459.3160801689
1 ^1B1 -459.5189462790
2 ^1B1 -459.4172354511
3 ^1B1 -459.3138640176
1 ^3B1 -459.5294802567
2 ^3B1 -459.4613607033
3 ^3B1 -459.3310530475
1 ^1B2 -459.5189462790
2 ^1B2 -459.4172354511
3 ^1B2 -459.3138640176
1 ^3B2 -459.5294802567
2 ^3B2 -459.4613607033
3 ^3B2 -459.3310530475
1 ^1A2 -459.2952028546
2 ^1A2 -459.2924902366
3 ^1A2 -459.2393966945
1 ^3A2 -459.3147913929
2 ^3A2 -459.2906735433
3 ^3A2 -459.2726041903
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9132735439
Total CCSD energy: -459.9326987159
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5768023 | 15.69559 | 126593.468 | 94.29 |
| ^1A1 | 2 | 0.6130662 | 16.68238 | 134552.466 | 96.89 |
| ^1A1 | 3 | 0.6552116 | 17.82921 | 143802.320 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5556842 | 15.12093 | 121958.573 | 99.05 |
| ^3A1 | 2 | 0.5774294 | 15.71265 | 126731.112 | 98.74 |
| ^3A1 | 3 | 0.5934718 | 16.14919 | 130251.996 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3924881 | 10.68014 | 86141.184 | 96.41 |
| ^1B1 | 2 | 0.4917178 | 13.38032 | 107919.584 | 96.63 |
| ^1B1 | 3 | 0.5939529 | 16.16228 | 130357.602 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3821174 | 10.39794 | 83865.073 | 98.97 |
| ^3B1 | 2 | 0.4491005 | 12.22065 | 98566.165 | 99.26 |
| ^3B1 | 3 | 0.5780606 | 15.72983 | 126869.631 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3924881 | 10.68014 | 86141.184 | 96.41 |
| ^1B2 | 2 | 0.4917178 | 13.38032 | 107919.584 | 96.63 |
| ^1B2 | 3 | 0.5939529 | 16.16228 | 130357.602 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3821174 | 10.39794 | 83865.073 | 98.97 |
| ^3B2 | 2 | 0.4491005 | 12.22065 | 98566.165 | 99.26 |
| ^3B2 | 3 | 0.5780606 | 15.72983 | 126869.631 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6130662 | 16.68238 | 134552.467 | 96.22 |
| ^1A2 | 2 | 0.6155216 | 16.74919 | 135091.375 | 96.41 |
| ^1A2 | 3 | 0.6664563 | 18.13520 | 146270.249 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5953768 | 16.20103 | 130670.101 | 99.13 |
| ^3A2 | 2 | 0.6167727 | 16.78324 | 135365.966 | 98.91 |
| ^3A2 | 3 | 0.6366531 | 17.32421 | 139729.201 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3558964285
2 ^1A1 -459.3196325654
3 ^1A1 -459.2774871309
1 ^3A1 -459.3770145630
2 ^3A1 -459.3552692781
3 ^3A1 -459.3392269500
1 ^1B1 -459.5402106008
2 ^1B1 -459.4409809070
3 ^1B1 -459.3387457745
1 ^3B1 -459.5505813230
2 ^3B1 -459.4835982187
3 ^3B1 -459.3546381383
1 ^1B2 -459.5402106008
2 ^1B2 -459.4409809070
3 ^1B2 -459.3387457745
1 ^3B2 -459.5505813230
2 ^3B2 -459.4835982187
3 ^3B2 -459.3546381383
1 ^1A2 -459.3196325614
2 ^1A2 -459.3171771174
3 ^1A2 -459.2662424158
1 ^3A2 -459.3373219214
2 ^3A2 -459.3159259857
3 ^3A2 -459.2960456271
Total SCF energy: -459.7091848234
Total RSTAR energy: -459.9326987159
Total CC3 energy: -459.9399047459
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5740789 | 15.62148 | 125995.745 | 92.99 |
| ^1A1 | 2 | 0.6111944 | 16.63144 | 134141.655 | 96.44 |
| ^1A1 | 3 | 0.6531771 | 17.77385 | 143355.806 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5544579 | 15.08757 | 121689.449 | 98.81 |
| ^3A1 | 2 | 0.5758489 | 15.66965 | 126384.233 | 98.51 |
| ^3A1 | 3 | 0.5928700 | 16.13281 | 130119.928 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3905853 | 10.62837 | 85723.564 | 95.83 |
| ^1B1 | 2 | 0.4903006 | 13.34176 | 107608.535 | 96.27 |
| ^1B1 | 3 | 0.5918840 | 16.10598 | 129903.521 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3805780 | 10.35605 | 83527.211 | 98.79 |
| ^3B1 | 2 | 0.4484965 | 12.20421 | 98433.607 | 99.19 |
| ^3B1 | 3 | 0.5765165 | 15.68781 | 126530.753 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3905853 | 10.62837 | 85723.564 | 95.83 |
| ^1B2 | 2 | 0.4903006 | 13.34176 | 107608.535 | 96.27 |
| ^1B2 | 3 | 0.5918840 | 16.10598 | 129903.521 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3805780 | 10.35605 | 83527.211 | 98.79 |
| ^3B2 | 2 | 0.4484965 | 12.20421 | 98433.607 | 99.19 |
| ^3B2 | 3 | 0.5765165 | 15.68781 | 126530.753 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6111917 | 16.63137 | 134141.082 | 95.67 |
| ^1A2 | 2 | 0.6137911 | 16.70210 | 134711.570 | 95.89 |
| ^1A2 | 3 | 0.6657612 | 18.11628 | 146117.696 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5939736 | 16.16284 | 130362.127 | 99.01 |
| ^3A2 | 2 | 0.6152917 | 16.74294 | 135040.924 | 98.73 |
| ^3A2 | 3 | 0.6364454 | 17.31856 | 139683.608 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3658258874
2 ^1A1 -459.3287103884
3 ^1A1 -459.2867276262
1 ^3A1 -459.3854468125
2 ^3A1 -459.3640558024
3 ^3A1 -459.3470347233
1 ^1B1 -459.5493194474
2 ^1B1 -459.4496041817
3 ^1B1 -459.3480207503
1 ^3B1 -459.5593267671
2 ^3B1 -459.4914082281
3 ^3B1 -459.3633882117
1 ^1B2 -459.5493194474
2 ^1B2 -459.4496041817
3 ^1B2 -459.3480207503
1 ^3B2 -459.5593267671
2 ^3B2 -459.4914082281
3 ^3B2 -459.3633882117
1 ^1A2 -459.3287129998
2 ^1A2 -459.3261136671
3 ^1A2 -459.2741435294
1 ^3A2 -459.3459311849
2 ^3A2 -459.3246130162
3 ^3A2 -459.3034593947
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 788.514 217.972
Date and time (Linux) : Thu Jan 16 08:34:09 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 9 seconds
Total wall time used in DALTON: 3 minutes 38 seconds
Date and time (Linux) : Thu Jan 16 08:34:09 2020
Host name : nazare094.cluster
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