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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 08:53:07 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.03361594 Isotope 1
1 : 0.00000000 0.00000000 -1.16638406 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 -1.1663840558
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.395012 0.000000 1.000000 0.000000
IC 0.395012 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1279401.88 MHz ( 42.676253 cm-1)
@ Nuclear repulsion energy : 14.166666666667 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 -0.59491300 -1.51211793 -5.04388250
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 0.31 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.14 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
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
-0.240388 -0.222224 -0.027407 -0.007460
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 08:53:07 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -458.620319782 2.81D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.997534
@ MULPOP H 0.44; Cl -0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.999762235 6.32D-01 -3.79D-01 5 2 2 0
Virial theorem: -V/T = 1.988900
@ MULPOP H 0.04; Cl -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.020337331 1.45D-01 -2.06D-02 5 2 2 0
Virial theorem: -V/T = 1.991152
@ MULPOP H 0.02; Cl -0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.022350537 2.95D-02 -2.01D-03 5 2 2 0
Virial theorem: -V/T = 1.990854
@ MULPOP H 0.03; Cl -0.03;
-----------------------------------------------------------------------------
@ 5 -459.022466797 4.94D-03 -1.16D-04 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 6 -459.022470747 1.05D-03 -3.95D-06 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 7 -459.022470918 1.86D-04 -1.70D-07 5 2 2 0
Virial theorem: -V/T = 1.990854
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 8 -459.022470922 3.89D-05 -4.32D-09 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 9 -459.022470922 2.71D-06 -1.33D-10 5 2 2 0
Virial theorem: -V/T = 1.990853
@ MULPOP H 0.04; Cl -0.04;
-----------------------------------------------------------------------------
@ 10 -459.022470922 3.59D-07 -7.96D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.022470921980 3.59D-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 -104.80180532 -10.59869021 -8.08850860 -1.32024791 -0.71466665
0.14852891 0.32342246 0.44602949 0.64547851 0.69122724
1.08302831 1.49897707 1.54925620 1.98498887 2.20511130
2.36483830 2.76715100 3.49602088 3.85917332 4.23432100
4.36930865 4.61009485 5.64751650 8.80961303 11.54580902
2 B1 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600
1.71507150 2.10649350 2.39343170 2.88164210 4.10530298
4.37041996 6.00509186
3 B2 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600
1.71507150 2.10649350 2.39343170 2.88164210 4.10530298
4.37041996 6.00509186
4 A2 0.64547851 2.20511130 2.36483830 4.23432100
E(LUMO) : 0.14852891 au (symmetry 1)
- E(HOMO) : -0.49717339 au (symmetry 2)
------------------------------------------
gap : 0.64570230 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.119 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.022470921980
@ Nuclear repulsion: 14.166666666667
@ Electronic energy: -473.189137588647
@ Final gradient norm: 0.000000358961
Date and time (Linux) : Thu Jan 16 08:53:07 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 0.0002 -0.0571 -0.1209 1.2224 0.8645 0.0656 0.3394
2 H :s -0.0000 0.0137 0.0360 -0.5398 -0.2336 -0.8174 2.2069
3 H :s -0.0000 0.0217 0.0485 -0.4842 -0.3767 -4.2049 1.5199
4 H :pz 0.0000 -0.0102 -0.0195 0.0756 0.0555 0.0587 0.0343
5 H :pz 0.0000 -0.0074 -0.0123 0.0141 0.0140 -0.3278 0.0844
6 H :dxx 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481
7 H :dyy 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481
8 H :dzz 0.0000 -0.0031 -0.0053 0.0152 0.0107 -0.0153 -0.0509
9 Cl :s 1.0000 0.0014 0.0007 -0.0005 -0.0001 0.0019 -0.0209
10 Cl :s -0.0002 -0.9914 0.0265 -0.0177 -0.0053 0.0527 -0.1431
11 Cl :s -0.0011 0.0088 -0.0024 0.8937 -0.3998 0.4126 -0.3937
12 Cl :s -0.0001 0.0104 0.0325 -0.1120 -0.1098 -0.5478 -0.0854
13 Cl :s 0.0003 -0.0011 -0.0114 -0.0852 -0.0923 5.9597 -2.6386
14 Cl :pz -0.0000 0.0164 0.9944 0.0983 0.1182 0.0558 -0.1229
15 Cl :pz 0.0002 -0.0132 -0.0041 -0.1904 -0.5730 0.1116 -0.6837
16 Cl :pz 0.0000 -0.0032 -0.0156 -0.0074 -0.0721 -0.1232 0.2920
17 Cl :pz -0.0001 0.0043 -0.0002 0.0386 0.0209 -1.3078 2.4273
18 Cl :dxx 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535
19 Cl :dyy 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535
20 Cl :dzz 0.0002 0.0015 0.0049 0.0158 0.0229 -0.0760 0.0533
21 Cl :dxx 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276
22 Cl :dyy 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276
23 Cl :dzz 0.0001 0.0004 0.0042 0.0172 0.0132 -0.3347 -0.0704
24 Cl :fxxz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586
25 Cl :fyyz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586
26 Cl :fzzz -0.0000 0.0007 -0.0002 -0.0125 -0.0186 -0.0481 0.0666
Orbital 8 9 10 11 12 13 14
1 H :s 0.0377 -0.0000 0.4309 1.3211 2.5074 -1.2276 1.6756
2 H :s 2.4939 -0.0000 2.1283 -5.8296 -1.9445 3.2200 -1.9753
3 H :s 2.8209 0.0000 4.8897 -1.0100 -2.9579 -1.4171 2.5064
4 H :pz 0.0410 0.0000 -0.1558 0.2267 -0.1568 0.1373 -0.3832
5 H :pz 0.4631 -0.0000 0.8704 1.7861 -1.5398 1.4098 0.3798
6 H :dxx -0.0342 0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162
7 H :dyy -0.0342 -0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162
8 H :dzz 0.0051 -0.0000 0.0044 0.3003 0.1375 -0.0726 0.0783
9 Cl :s -0.0155 0.0000 -0.0188 0.0318 0.1013 -0.0008 -0.0593
10 Cl :s -0.2064 0.0000 -0.1848 0.2192 0.9376 0.2585 -0.5421
11 Cl :s -0.2748 0.0000 -0.0625 0.5413 2.6635 1.3907 -1.6623
12 Cl :s 1.1693 -0.0000 1.7359 -0.9658 -1.6895 -3.1479 2.4483
13 Cl :s -9.4294 -0.0000 -13.0309 3.4356 7.6765 8.7163 -9.3088
14 Cl :pz 1.1718 -0.0000 -0.4190 -1.1147 1.4776 -1.8356 -3.4967
15 Cl :pz 4.3846 -0.0000 -1.7903 -4.1890 5.0551 -5.6962 -11.2937
16 Cl :pz -1.4750 0.0000 0.6830 1.6772 -2.2353 3.1342 5.1604
17 Cl :pz -0.8900 0.0000 3.3153 -0.1272 -2.7249 1.8572 5.8720
18 Cl :dxx 0.1764 -0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748
19 Cl :dyy 0.1764 0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748
20 Cl :dzz 0.2765 -0.0000 0.1699 0.0790 -0.0698 -0.5763 0.7137
21 Cl :dxx 0.9652 -0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703
22 Cl :dyy 0.9652 0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703
23 Cl :dzz 1.0595 0.0000 0.7433 1.0151 -2.5348 -1.5985 1.2987
24 Cl :fxxz -0.1285 0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230
25 Cl :fyyz -0.1285 -0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230
26 Cl :fzzz -0.1407 0.0000 0.1919 -0.0317 -0.1724 0.3879 0.6926
Orbital 15
6 H :dxx 0.0593
7 H :dyy -0.0593
18 Cl :dxx 0.5936
19 Cl :dyy -0.5936
21 Cl :dxx -0.4453
22 Cl :dyy 0.4453
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166
2 H :px 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421
3 H :dxz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399
4 Cl :px 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599
5 Cl :px 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287
6 Cl :px -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028
7 Cl :px -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359
8 Cl :dxz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881
9 Cl :dxz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997
10 Cl :fxxx -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
11 Cl :fxyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
12 Cl :fxzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112
Orbital 8 9 10 11 12
1 H :px 0.0000 0.4022 0.2409 -0.6569 2.9593
2 H :px 0.0000 3.4853 -1.4112 0.8442 2.6507
3 H :dxz 0.0000 0.4411 -1.4105 0.4933 2.0665
4 Cl :px -0.0000 -1.9293 -0.9036 -3.0636 -1.0148
5 Cl :px -0.0000 -6.4427 -4.0333 -12.3094 -4.2248
6 Cl :px 0.0000 2.0755 2.0600 3.7135 -1.0392
7 Cl :px 0.0000 2.0682 1.8447 4.8366 1.3232
8 Cl :dxz 0.0000 0.1345 -0.3825 -0.2004 2.3986
9 Cl :dxz 0.0000 2.0511 -0.3585 0.2852 1.1448
10 Cl :fxxx -0.2041 0.3472 0.5112 0.9489 0.2527
11 Cl :fxyy 0.6124 0.3472 0.5112 0.9489 0.2527
12 Cl :fxzz -0.0000 -0.8764 0.2627 1.1660 -0.7957
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166
2 H :py 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421
3 H :dyz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399
4 Cl :py 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599
5 Cl :py 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287
6 Cl :py -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028
7 Cl :py -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359
8 Cl :dyz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881
9 Cl :dyz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997
10 Cl :fxxy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
11 Cl :fyyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286
12 Cl :fyzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112
Orbital 8 9 10 11 12
1 H :py 0.0000 0.4022 0.2409 -0.6569 2.9593
2 H :py 0.0000 3.4853 -1.4112 0.8442 2.6507
3 H :dyz 0.0000 0.4411 -1.4105 0.4933 2.0665
4 Cl :py -0.0000 -1.9293 -0.9036 -3.0636 -1.0148
5 Cl :py -0.0000 -6.4427 -4.0333 -12.3094 -4.2248
6 Cl :py 0.0000 2.0755 2.0600 3.7135 -1.0392
7 Cl :py 0.0000 2.0682 1.8447 4.8366 1.3232
8 Cl :dyz 0.0000 0.1345 -0.3825 -0.2004 2.3986
9 Cl :dyz 0.0000 2.0511 -0.3585 0.2852 1.1448
10 Cl :fxxy 0.6124 0.3472 0.5112 0.9489 0.2527
11 Cl :fyyy -0.2041 0.3472 0.5112 0.9489 0.2527
12 Cl :fyzz -0.0000 -0.8764 0.2627 1.1660 -0.7957
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0229 -0.1187 0.0308 1.6175
2 Cl :dxy 0.1749 -1.1871 0.0840 -0.6573
3 Cl :dxy 0.8957 0.8906 -0.0588 -0.2424
4 Cl :fxyz -0.0278 0.0033 1.0158 0.9768
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 08:53:07 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -459.2726041134438901
Iter. 1: Coupled cluster CC2 energy : -459.2725932072717114
Iter. 2: Coupled cluster CC2 energy : -459.2733720066634646
Iter. 3: Coupled cluster CC2 energy : -459.2733942181035900
Iter. 4: Coupled cluster CC2 energy : -459.2733705203267505
Iter. 5: Coupled cluster CC2 energy : -459.2733725002393612
Iter. 6: Coupled cluster CC2 energy : -459.2733727173912825
Iter. 7: Coupled cluster CC2 energy : -459.2733726831811509
Iter. 8: Coupled cluster CC2 energy : -459.2733726770067051
CC2 energy converged to within 0.10D-07 is -459.273372677007
Final 2-norm of the CC vector function: 3.14147430D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0224709220
Total MP2 energy: -459.2726041134
Total CC2 energy: -459.2733726770
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5848057624 15.9133742881
2 0.6188499240 16.8397630493
3 0.6641699993 18.0729850315
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.688566914636226
@@ 1 2 -458.654522753042841
@@ 1 3 -458.609202677714677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9907 %
Double Excitation Contribution : 4.0093 %
||T1||/||T2|| : 4.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.967372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.065075 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061505 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.050882 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061505 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.050882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0123 %
Double Excitation Contribution : 1.9877 %
||T1||/||T2|| : 7.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.694598 |
| 3 3 | 1 2 | 136 | | 0.694598 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042126 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2387 %
Double Excitation Contribution : 2.7613 %
||T1||/||T2|| : 5.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.644334 |
| 2 2 | 1 2 | 116 | | 0.491817 |
| 3 3 | 1 2 | 136 | | 0.491817 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.046969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033234
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.116
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605223069 15.2525878508
2 0.5789206675 15.7532327110
3 0.5991448164 16.3035597967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.712850370126773
@@ 1 2 -458.694452009483996
@@ 1 3 -458.674227860598876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.2002 % / 0.4408 %
||T1||/||T2|| : 12.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.632859 |
| 2 2 | 1 2 | 116 | | -0.517310 |
| 3 3 | 1 2 | 136 | | -0.517310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.018529 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018259 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.016612 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018259 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.016612 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.018564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1097 %
Double Excitation Contribution (+/-): 0.2293 % / 0.6610 %
||T1||/||T2|| : 10.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.663277 |
| 1 1 | 2 5 | 86 | | 0.262050 |
| 1 1 | 3 5 | 87 | | 0.203246 |
| 2 2 | 1 2 | 116 | | 0.371269 |
| 2 2 | 2 2 | 117 | | -0.275499 |
| 3 3 | 1 2 | 136 | | 0.371269 |
| 3 3 | 2 2 | 137 | | -0.275499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.019692 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021929 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3853 %
Double Excitation Contribution (+/-): 0.1510 % / 0.4637 %
||T1||/||T2|| : 12.7152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.688340 |
| 3 3 | 1 2 | 136 | | -0.688340 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.030574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015681
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945832769 10.7371571511
2 0.5091616356 13.8549928904
3 0.6185959363 16.8328516940
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.878789400085623
@@ 2 2 -458.764211041439012
@@ 2 3 -458.654776740682962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3069 %
Double Excitation Contribution : 2.6931 %
||T1||/||T2|| : 6.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.975066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.076489 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7325 %
Double Excitation Contribution : 2.2675 %
||T1||/||T2|| : 6.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.933578 |
| 1 2 | 3 2 | 74 | | 0.228736 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.047718 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.046258 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.036440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3956 %
Double Excitation Contribution : 2.6044 %
||T1||/||T2|| : 6.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.266592 |
| 1 2 | 3 2 | 74 | | 0.926457 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.056352 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.037361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3828783735 10.4186505265
2 0.4678835287 12.7317584650
3 0.5985237599 16.2866599884
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.890494303523269
@@ 2 2 -458.805489148305128
@@ 2 3 -458.674848917143777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2055 %
Double Excitation Contribution (+/-): 0.2174 % / 0.5770 %
||T1||/||T2|| : 11.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.971294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029938 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021531 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4504 %
Double Excitation Contribution (+/-): 0.1305 % / 0.4191 %
||T1||/||T2|| : 13.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.884090 |
| 1 2 | 3 2 | 74 | | 0.346465 |
| 1 2 | 5 2 | 76 | | -0.216739 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020694 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.015567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2646 %
Double Excitation Contribution (+/-): 0.1871 % / 0.5483 %
||T1||/||T2|| : 11.6183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.401938 |
| 1 2 | 3 2 | 74 | | 0.882058 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.019007 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.018244 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017844 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017151
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945832769 10.7371571511
2 0.5091616356 13.8549928904
3 0.6185959363 16.8328516940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.878789400085623
@@ 3 2 -458.764211041439012
@@ 3 3 -458.654776740682962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3069 %
Double Excitation Contribution : 2.6931 %
||T1||/||T2|| : 6.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.975066 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057620 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.076489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7325 %
Double Excitation Contribution : 2.2675 %
||T1||/||T2|| : 6.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.933578 |
| 1 3 | 3 2 | 82 | | 0.228736 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.036440 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.046258 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.047718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3956 %
Double Excitation Contribution : 2.6044 %
||T1||/||T2|| : 6.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.266592 |
| 1 3 | 3 2 | 82 | | 0.926457 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.037361 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.056352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3828783735 10.4186505265
2 0.4678835287 12.7317584650
3 0.5985237599 16.2866599884
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.890494303523269
@@ 3 2 -458.805489148305128
@@ 3 3 -458.674848917143777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2055 %
Double Excitation Contribution (+/-): 0.2174 % / 0.5770 %
||T1||/||T2|| : 11.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.971294 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028146 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029938 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4504 %
Double Excitation Contribution (+/-): 0.1305 % / 0.4191 %
||T1||/||T2|| : 13.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.884090 |
| 1 3 | 3 2 | 82 | | 0.346465 |
| 1 3 | 5 2 | 84 | | -0.216739 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.015567 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2646 %
Double Excitation Contribution (+/-): 0.1871 % / 0.5483 %
||T1||/||T2|| : 11.6183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.401938 |
| 1 3 | 3 2 | 82 | | 0.882058 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017844 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017658 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.018244 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.019007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6188499599 16.8397640284
2 0.6213808069 16.9086318761
3 0.6874389343 18.7061649635
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.654522717060445
@@ 4 2 -458.651991870147924
@@ 4 3 -458.585933742657289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5920 %
Double Excitation Contribution : 2.4080 %
||T1||/||T2|| : 6.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.693115 |
| 3 2 | 1 2 | 31 | | 0.693099 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044727 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039342 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044728 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7218 %
Double Excitation Contribution : 2.2782 %
||T1||/||T2|| : 6.5494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.689393 |
| 3 2 | 1 2 | 31 | | -0.689385 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036512 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036512 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036513 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9440 %
Double Excitation Contribution : 2.0560 %
||T1||/||T2|| : 6.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.690967 |
| 3 2 | 2 2 | 32 | | 0.690966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008951 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008950 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010066 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010067 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.009013 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.007914 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025229 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010522 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006904 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025229 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006904 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.010146 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013234 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.021460 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.006122 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015278 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021461 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015278 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025230 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021459 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006904 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015278 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.009013 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.010147 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.007914 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013233 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025230 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.021460 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010522 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.006122 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006904 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015278 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.007505 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.009849 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.011048 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.007561 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | 0.006108 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007436 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007436 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.007505 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.007506 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.009848 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.009848 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.007505 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.009849 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.011048 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.007561 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007436 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | 0.006108 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.011048 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.011048 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.007562 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.007562 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007436 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | 0.006108 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | -0.006108 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.013891 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.013891 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.008766 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012631 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012086 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008990 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006760 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010249 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.013161 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008772 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009086 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010906 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.007783 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013162 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.006979 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008772 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.018360 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | 0.006707 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | -0.005812 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009891 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007371 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012631 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007806 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.013892 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.013163 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008772 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009086 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014052 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011479 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012631 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.006655 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007298 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.008945 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.009281 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | -0.006705 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012631 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006623 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009085 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010906 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.013892 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.008766 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009085 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.007784 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013162 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.006979 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008772 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012631 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007298 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.008945 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.009281 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | 0.006705 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012631 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010249 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014052 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011479 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012631 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.006655 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.018360 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009892 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007371 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006623 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012085 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | -0.006707 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | 0.005812 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008990 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006760 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012631 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.005735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5991454512 16.3035770701
2 0.6232022803 16.9581966908
3 0.6535664295 17.7844472186
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.674227225811876
@@ 4 2 -458.650170396670148
@@ 4 3 -458.619806247552049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3853 %
Double Excitation Contribution (+/-): 0.1510 % / 0.4636 %
||T1||/||T2|| : 12.7155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688340 |
| 3 2 | 1 2 | 31 | | 0.688337 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016615 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2820 %
Double Excitation Contribution (+/-): 0.1565 % / 0.5615 %
||T1||/||T2|| : 11.7592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.696273 |
| 3 2 | 1 2 | 31 | | -0.696270 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021226 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5416 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3558 %
||T1||/||T2|| : 14.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.686138 |
| 3 2 | 2 2 | 32 | | 0.686168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004529 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004530 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005024 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002752 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005023 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002752 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004818 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003215 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006162 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.003063 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004189 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.011531 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003257 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.002779 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.002747 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004574 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.003186 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003598 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.002762 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003843 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.008797 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006731 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004189 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.011531 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003843 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.008797 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003257 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006732 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004818 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.002779 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003215 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.002747 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006162 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004574 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.003063 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.003185 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003598 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.002762 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002938 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004748 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003539 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004629 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003540 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.004047 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005171 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002938 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005260 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.004047 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006360 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005171 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.005361 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.003582 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003659 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003057 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004629 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004775 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.005361 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003790 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.003582 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003601 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003823 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003658 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003577 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004748 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003056 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005317 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.006799 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.004285 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005011 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.006211 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002799 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005523 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | -0.003674 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003998 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004686 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003401 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003765 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004899 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.003683 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006414 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003491 |
| 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.002926 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | 0.003026 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.004312 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007213 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.003155 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.002942 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004885 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003631 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003794 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | 0.002960 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003384 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004567 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004644 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004674 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | -0.003110 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008008 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003901 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.004180 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003122 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003442 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003390 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004202 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | -0.002773 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.004418 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003260 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.002989 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | 0.002961 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003385 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004687 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003401 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005317 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.006799 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.004285 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004568 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004673 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003765 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004899 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003683 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.006414 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003491 |
| 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.002926 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | -0.003026 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.004312 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004644 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.006210 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003122 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003442 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003390 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004201 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | -0.002772 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.004418 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003259 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002799 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003998 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008008 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003901 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.004179 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005011 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007213 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | 0.003110 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004885 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003631 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.002989 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005523 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.003154 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.002941 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | -0.003674 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.002708
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -459.2733726770067051
Iter. 1: Coupled cluster CCSD energy : -459.2868985215540647
Iter. 2: Coupled cluster CCSD energy : -459.2908382738979753
Iter. 3: Coupled cluster CCSD energy : -459.2907397507752876
Iter. 4: Coupled cluster CCSD energy : -459.2907335267182134
Iter. 5: Coupled cluster CCSD energy : -459.2907348973189414
Iter. 6: Coupled cluster CCSD energy : -459.2907348319463381
Iter. 7: Coupled cluster CCSD energy : -459.2907350622974718
Iter. 8: Coupled cluster CCSD energy : -459.2907350417656289
Iter. 9: Coupled cluster CCSD energy : -459.2907350412980350
CCSD energy converged to within 0.10D-07 is -459.290735041298
Final 2-norm of the CC vector function: 2.20417957D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2733726770
Total CCSD energy: -459.2907350413
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5773034802 15.7092268059
2 0.6140609246 16.7094477483
3 0.6569241822 17.8758163192
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.713431561081563
@@ 1 2 -458.676674116673098
@@ 1 3 -458.633810859077300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0856 %
Double Excitation Contribution : 5.9144 %
||T1||/||T2|| : 3.9885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.956713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076030 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.062017 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.064279 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.062017 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.064279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193995
Printed all double excitations greater than 0.048639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9687 %
Double Excitation Contribution : 3.0313 %
||T1||/||T2|| : 5.6559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.690992 |
| 3 3 | 1 2 | 136 | | 0.690992 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052312 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4573 %
Double Excitation Contribution : 4.5427 %
||T1||/||T2|| : 4.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.662189 |
| 2 2 | 1 2 | 116 | | 0.467321 |
| 3 3 | 1 2 | 136 | | 0.467321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.044581 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.048713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5571995815 15.1621718927
2 0.5738710851 15.6158265837
3 0.5961181148 16.2211990569
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.733535459840880
@@ 1 2 -458.716863956197415
@@ 1 3 -458.694616926478943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.2338 % / 0.7709 %
||T1||/||T2|| : 9.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.720498 |
| 2 2 | 1 2 | 116 | | -0.457317 |
| 3 3 | 1 2 | 136 | | -0.457317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024645 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.022062 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.024501 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.022062 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.024501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.2268 % / 0.8944 %
||T1||/||T2|| : 9.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.564437 |
| 1 1 | 2 5 | 86 | | 0.279313 |
| 2 2 | 1 2 | 116 | | 0.444411 |
| 2 2 | 2 2 | 117 | | -0.273937 |
| 3 3 | 1 2 | 136 | | 0.444411 |
| 3 3 | 2 2 | 137 | | -0.273937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005740 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.004996 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006234 |
| 1 1 1 1 | 3 1 5 4 | 87 64 | (-) 3805 | 0.007344 |
| 1 1 1 1 | 5 1 5 4 | 89 64 | (+) 3980 | -0.007934 |
| 1 1 1 1 | 5 1 5 4 | 89 64 | (-) 3980 | -0.006390 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004652 |
| 1 1 1 1 | 7 1 5 4 | 91 64 | (-) 4159 | 0.005660 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006231 |
| 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004406 |
| 1 1 1 1 | 1 7 5 4 | 85 70 | (-) 3640 | -0.005278 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.019798 |
| 1 1 1 1 | 5 1 5 5 | 89 85 | (-) 4001 | 0.009665 |
| 1 1 1 1 | 8 1 5 5 | 92 85 | (-) 4271 | -0.007528 |
| 1 1 1 1 | 9 1 5 5 | 93 85 | (-) 4363 | -0.004333 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.008264 |
| 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | 0.005186 |
| 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.006390 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.007471 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.011173 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005995 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.007681 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004682 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.011495 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.020875 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.018420 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | -0.005612 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | -0.008215 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.005302 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.004346 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.011060 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004334 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.008355 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.008099 |
| 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | -0.004312 |
| 2 1 2 1 | 1 4 2 5 | 116 88 | (+) 6758 | -0.007029 |
| 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.006390 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.007471 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.011173 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005995 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.007681 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004682 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.011495 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.020875 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.018420 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | -0.005612 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | -0.008215 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.005302 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.004346 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.011060 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004334 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.008355 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.008099 |
| 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | -0.004312 |
| 3 1 3 1 | 1 4 2 5 | 136 88 | (+) 9268 | 0.007029 |
| 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.005806 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.018299 |
| 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | -0.004778 |
| 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | 0.004778 |
| 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.005806 |
| 2 2 1 1 | 2 1 5 4 | 42 31 | (-) 11477 | -0.005514 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.009734 |
| 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.007831 |
| 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.006560 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | 0.006390 |
| 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | 0.010026 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | -0.012890 |
| 1 2 2 1 | 3 2 2 5 | 74 42 | (-) 13328 | -0.004796 |
| 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.007831 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.006560 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.007029 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | -0.010026 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.011132 |
| 1 1 2 2 | 3 1 2 2 | 74 72 | (-) 13358 | 0.005515 |
| 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | 0.016400 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005584 |
| 1 1 2 2 | 6 1 2 2 | 77 72 | (-) 13583 | 0.005124 |
| 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.004650 |
| 1 1 2 2 | 4 3 2 2 | 75 74 | (-) 13434 | 0.006420 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.016400 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.004650 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.006420 |
| 4 1 3 2 | 2 4 2 2 | 98 75 | (+) 15413 | -0.004544 |
| 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.004668 |
| 4 1 3 2 | 1 10 2 2 | 97 81 | (+) 15322 | -0.004544 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.004668 |
| 3 3 1 1 | 2 1 5 4 | 42 31 | (-) 16527 | -0.005514 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.009734 |
| 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.007831 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.006560 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.007029 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | -0.010026 |
| 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.007831 |
| 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.006560 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | 0.006390 |
| 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | -0.010026 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | -0.012890 |
| 1 3 3 1 | 3 2 2 5 | 82 42 | (-) 18998 | -0.004796 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.016400 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.004650 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.006420 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.011132 |
| 1 1 3 3 | 3 1 2 2 | 82 80 | (-) 19036 | 0.005515 |
| 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | -0.016400 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.005584 |
| 1 1 3 3 | 6 1 2 2 | 85 80 | (-) 19285 | 0.005124 |
| 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.004650 |
| 1 1 3 3 | 4 3 2 2 | 83 82 | (-) 19120 | -0.006420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1587 %
Double Excitation Contribution (+/-): 0.1442 % / 0.6970 %
||T1||/||T2|| : 10.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.686825 |
| 3 3 | 1 2 | 136 | | -0.686825 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.036960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018344
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3928111938 10.6889363157
2 0.5049441284 13.7402286816
3 0.6132120451 16.6863485623
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.897923847525988
@@ 2 2 -458.785790912928633
@@ 2 3 -458.677522996165180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5054 %
Double Excitation Contribution : 3.4946 %
||T1||/||T2|| : 5.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.970095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.085882 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6220 %
Double Excitation Contribution : 3.3780 %
||T1||/||T2|| : 5.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.926509 |
| 1 2 | 3 2 | 74 | | 0.228497 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.057584 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.056646 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0693 %
Double Excitation Contribution : 3.9307 %
||T1||/||T2|| : 4.9438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.266528 |
| 1 2 | 3 2 | 74 | | 0.917988 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.069925 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.041375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039652
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812675567 10.3748179722
2 0.4650397387 12.6543750031
3 0.5943986687 16.1744105477
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.909467484597371
@@ 2 2 -458.825695302582972
@@ 2 3 -458.696336372604378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0310 %
Double Excitation Contribution (+/-): 0.2068 % / 0.7622 %
||T1||/||T2|| : 10.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.969249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033659 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021071 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2433 %
Double Excitation Contribution (+/-): 0.1299 % / 0.6267 %
||T1||/||T2|| : 11.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.882248 |
| 1 2 | 3 2 | 74 | | 0.345862 |
| 1 2 | 5 2 | 76 | | -0.219323 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.1861 % / 0.8265 %
||T1||/||T2|| : 9.8868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.400968 |
| 1 2 | 3 2 | 74 | | 0.880507 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.023130 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.021006 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020636 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3928111938 10.6889363157
2 0.5049441284 13.7402286816
3 0.6132120451 16.6863485623
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.897923847525988
@@ 3 2 -458.785790912928633
@@ 3 3 -458.677522996165180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5054 %
Double Excitation Contribution : 3.4946 %
||T1||/||T2|| : 5.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.970095 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059938 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.085882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6220 %
Double Excitation Contribution : 3.3780 %
||T1||/||T2|| : 5.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.926509 |
| 1 3 | 3 2 | 82 | | 0.228497 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039080 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.056646 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.057584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0693 %
Double Excitation Contribution : 3.9307 %
||T1||/||T2|| : 4.9438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.266528 |
| 1 3 | 3 2 | 82 | | 0.917988 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.041375 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.069925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039652
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812675567 10.3748179722
2 0.4650397387 12.6543750031
3 0.5943986687 16.1744105477
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.909467484597371
@@ 3 2 -458.825695302582972
@@ 3 3 -458.696336372604378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0310 %
Double Excitation Contribution (+/-): 0.2068 % / 0.7622 %
||T1||/||T2|| : 10.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.969249 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030402 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033659 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2433 %
Double Excitation Contribution (+/-): 0.1299 % / 0.6267 %
||T1||/||T2|| : 11.4526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.882248 |
| 1 3 | 3 2 | 82 | | 0.345862 |
| 1 3 | 5 2 | 84 | | -0.219323 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.1861 % / 0.8265 %
||T1||/||T2|| : 9.8868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.400968 |
| 1 3 | 3 2 | 82 | | 0.880507 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020636 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022826 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.021006 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.023130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6140610552 16.7094513007
2 0.6163803961 16.7725637782
3 0.6798566799 18.4998413244
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.676673986122864
@@ 4 2 -458.674354645183541
@@ 4 3 -458.610878361398932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3196 %
Double Excitation Contribution : 3.6804 %
||T1||/||T2|| : 5.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.688675 |
| 3 2 | 1 2 | 31 | | 0.688675 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057032 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047242 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057032 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5181 %
Double Excitation Contribution : 3.4819 %
||T1||/||T2|| : 5.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.684473 |
| 3 2 | 1 2 | 31 | | -0.684473 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044117 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044117 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044117 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5172 %
Double Excitation Contribution : 3.4828 %
||T1||/||T2|| : 5.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.685466 |
| 3 2 | 2 2 | 32 | | 0.685466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009607 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009607 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009165 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009165 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011139 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010190 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.031423 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.013952 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009394 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031423 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009394 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.014840 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.017521 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029718 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009872 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018679 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029718 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018679 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031423 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029718 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009394 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018679 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011139 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.014840 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010190 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.017521 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.031423 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029718 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.013952 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009872 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009394 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018679 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.011367 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.014926 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.014076 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.008698 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.011367 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.011367 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.014926 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.014926 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.011367 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.014926 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.014076 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.008698 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.014076 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.014076 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.008698 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.008698 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.020991 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.020991 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012293 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007611 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018172 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.011937 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008676 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011451 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022916 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011591 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010407 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017192 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.013051 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.009060 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022916 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008150 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010016 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011591 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021391 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010693 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007820 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018172 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008432 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.020991 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022916 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011591 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010407 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008076 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.021803 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017065 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018172 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009847 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008235 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009413 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.010493 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018172 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010407 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017192 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008076 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.020991 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012293 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010407 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.013051 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.009060 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022916 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008150 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010016 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011591 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007611 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018172 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008235 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009413 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.010493 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018172 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011451 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.021803 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017065 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018172 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009847 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021391 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010693 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007820 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.011937 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008676 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018172 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.007465
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5961181621 16.2212003447
2 0.6176413963 16.8068773383
3 0.6493741477 17.6703694279
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.694616879151511
@@ 4 2 -458.673093645013012
@@ 4 3 -458.641360893641945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1587 %
Double Excitation Contribution (+/-): 0.1443 % / 0.6970 %
||T1||/||T2|| : 10.8568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686823 |
| 3 2 | 1 2 | 31 | | 0.686823 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020286 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9407 %
Double Excitation Contribution (+/-): 0.1572 % / 0.9021 %
||T1||/||T2|| : 9.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695482 |
| 3 2 | 1 2 | 31 | | -0.695482 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026889 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2950 %
Double Excitation Contribution (+/-): 0.1063 % / 0.5987 %
||T1||/||T2|| : 11.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.685245 |
| 3 2 | 2 2 | 32 | | 0.685245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004928 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004928 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005268 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.003406 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005268 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.003406 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006287 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003401 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006638 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.003885 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004002 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.015550 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004620 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003401 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004011 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004259 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004685 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.003985 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003495 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004383 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.013594 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008635 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004002 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.015550 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004383 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.013594 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004620 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008635 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003401 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006287 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004011 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003401 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004259 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006638 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004685 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.003885 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.003985 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003495 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005136 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003495 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004662 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003495 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.006389 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007845 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005433 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.006389 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004104 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006771 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007845 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007091 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.004243 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003970 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003770 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004662 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004506 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007091 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003552 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.004243 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003786 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003955 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003970 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003661 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005136 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003770 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005639 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.010839 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.006179 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003768 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005375 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003736 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.009150 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005809 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004187 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005507 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004606 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006160 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005044 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.004851 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004492 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.011796 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004193 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005071 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.005975 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008121 |
| 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.003374 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003690 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005448 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003990 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | 0.003480 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004448 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003774 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005406 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003556 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007065 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003816 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012120 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005405 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.005726 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004067 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003372 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004785 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005258 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003661 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003774 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005507 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004606 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003816 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005639 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.010839 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.006179 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003768 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005406 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007065 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006160 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005044 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.004851 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004492 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.011796 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004193 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005071 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.005975 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003556 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003736 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.009150 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004067 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003372 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004785 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005258 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003661 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | 0.003480 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004187 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012120 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005405 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.005726 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005375 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008121 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005448 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003990 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005809 |
| 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.003374 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003690 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003359
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -459.2907350412980350
Iter. 1: Coupled cluster CC3 energy : -459.2983018840785689
Iter. 2: Coupled cluster CC3 energy : -459.2986665781419902
Iter. 3: Coupled cluster CC3 energy : -459.2987588801250922
Iter. 4: Coupled cluster CC3 energy : -459.2987609130030364
Iter. 5: Coupled cluster CC3 energy : -459.2987595185542773
Iter. 6: Coupled cluster CC3 energy : -459.2987597707398209
Iter. 7: Coupled cluster CC3 energy : -459.2987597993175086
Iter. 8: Coupled cluster CC3 energy : -459.2987597943153446
CC3 energy converged to within 0.10D-07 is -459.298759794315
Final 2-norm of the CC vector function: 3.19739839D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2907350413
Total CC3 energy: -459.2987597943
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 22660
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.656924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5744195184 15.6307502119
2 0.6121897059 16.6585292953
3 0.6546916078 17.8150648781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.724340275950340
@@ 1 2 -458.686570088464464
@@ 1 3 -458.644068186543961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6060 %
Double Excitation Contribution : 7.3940 %
||T1||/||T2|| : 3.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085688 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072938 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072870 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072938 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4836 %
Double Excitation Contribution : 3.5164 %
||T1||/||T2|| : 5.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689604 |
| 3 3 | 1 2 | 136 | | 0.689604 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056798 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6159 %
Double Excitation Contribution : 5.3841 %
||T1||/||T2|| : 4.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.648744 |
| 2 2 | 1 2 | 116 | | 0.475530 |
| 3 3 | 1 2 | 136 | | 0.475530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048457 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.056962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046407
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= 0.654692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574420 15.630771
2 0.612191 16.658569
3 0.654693 17.815100
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 -458.644066914104599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6060 %
Double Excitation Contribution : 7.3940 %
||T1||/||T2|| : 3.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085688 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072938 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072870 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072938 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4836 %
Double Excitation Contribution : 3.5164 %
||T1||/||T2|| : 5.2382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689604 |
| 3 3 | 1 2 | 136 | | 0.689604 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056798 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6159 %
Double Excitation Contribution : 5.3841 %
||T1||/||T2|| : 4.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.648744 |
| 2 2 | 1 2 | 116 | | 0.475530 |
| 3 3 | 1 2 | 136 | | 0.475530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048457 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.056962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046407
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= 0.612191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574470 15.632129
2 0.612241 16.659924
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.686518839727057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6314 %
Double Excitation Contribution : 7.3686 %
||T1||/||T2|| : 3.5456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085529 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072712 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072733 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072712 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4915 %
Double Excitation Contribution : 3.5085 %
||T1||/||T2|| : 5.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.689633 |
| 3 3 | 1 2 | 136 | | 0.689633 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056715 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.037462
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574513 15.633289
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.724246992823566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6538 %
Double Excitation Contribution : 7.3462 %
||T1||/||T2|| : 3.5514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.949490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085397 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072540 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072615 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072540 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054208
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.596118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5560035355 15.1296258271
2 0.5726517952 15.5826480182
3 0.5948679058 16.1871791394
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.742756258795453
@@ 1 2 -458.726107999096143
@@ 1 3 -458.703891888497310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7091 %
Double Excitation Contribution (+/-): 0.2939 % / 0.9970 %
||T1||/||T2|| : 8.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.747632 |
| 2 2 | 1 2 | 116 | | -0.434395 |
| 3 3 | 1 2 | 136 | | -0.434395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028939 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027170 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028751 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027170 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6823 %
Double Excitation Contribution (+/-): 0.2732 % / 1.0445 %
||T1||/||T2|| : 8.6539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.534579 |
| 1 1 | 2 5 | 86 | | 0.273032 |
| 2 2 | 1 2 | 116 | | 0.470787 |
| 2 2 | 2 2 | 117 | | -0.265356 |
| 3 3 | 1 2 | 136 | | 0.470787 |
| 3 3 | 2 2 | 137 | | -0.265356 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023421 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1666 % / 0.8099 %
||T1||/||T2|| : 10.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.687436 |
| 3 3 | 1 2 | 136 | | -0.687436 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019763
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= 0.594868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556003 15.129602
2 0.572651 15.582632
3 0.594868 16.187182
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 -458.703891767658945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7090 %
Double Excitation Contribution (+/-): 0.2939 % / 0.9971 %
||T1||/||T2|| : 8.7442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.747661 |
| 2 2 | 1 2 | 116 | | -0.434370 |
| 3 3 | 1 2 | 136 | | -0.434370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028940 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027171 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028753 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027171 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6824 %
Double Excitation Contribution (+/-): 0.2732 % / 1.0445 %
||T1||/||T2|| : 8.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.534538 |
| 1 1 | 2 5 | 86 | | 0.273034 |
| 2 2 | 1 2 | 116 | | 0.470810 |
| 2 2 | 2 2 | 117 | | -0.265358 |
| 3 3 | 1 2 | 136 | | 0.470810 |
| 3 3 | 2 2 | 137 | | -0.265358 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023420 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1666 % / 0.8099 %
||T1||/||T2|| : 10.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.687436 |
| 3 3 | 1 2 | 136 | | -0.687436 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019763
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= 0.572651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556018 15.130023
2 0.572670 15.583147
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.726089659133095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7112 %
Double Excitation Contribution (+/-): 0.2934 % / 0.9955 %
||T1||/||T2|| : 8.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.747576 |
| 2 2 | 1 2 | 116 | | -0.434455 |
| 3 3 | 1 2 | 136 | | -0.434455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028911 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027128 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028726 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027128 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6839 %
Double Excitation Contribution (+/-): 0.2728 % / 1.0433 %
||T1||/||T2|| : 8.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.534683 |
| 1 1 | 2 5 | 86 | | 0.273028 |
| 2 2 | 1 2 | 116 | | 0.470746 |
| 2 2 | 2 2 | 117 | | -0.265340 |
| 3 3 | 1 2 | 136 | | 0.470746 |
| 3 3 | 2 2 | 137 | | -0.265340 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023393 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022945
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556007 15.129726
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.742752582234232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7112 %
Double Excitation Contribution (+/-): 0.2934 % / 0.9955 %
||T1||/||T2|| : 8.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.747576 |
| 2 2 | 1 2 | 116 | | -0.434455 |
| 3 3 | 1 2 | 136 | | -0.434455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028911 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027128 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028726 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027128 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022705
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.613212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908115491 10.6345232150
2 0.5034318885 13.6990785422
3 0.6113595312 16.6359390931
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.907948245260741
@@ 2 2 -458.795327905790089
@@ 2 3 -458.687400263143445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8467 %
Double Excitation Contribution : 4.1533 %
||T1||/||T2|| : 4.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.966874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096124 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1791 %
Double Excitation Contribution : 3.8209 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925793 |
| 1 2 | 3 2 | 74 | | 0.224901 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.064151 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062130 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.044943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4441 %
Double Excitation Contribution : 4.5559 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.261363 |
| 1 2 | 3 2 | 74 | | 0.915994 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.076595 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.046813 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.043229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
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= 0.611360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390812 10.634544
2 0.503433 13.699120
3 0.611361 16.635970
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 -458.687399123949263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8467 %
Double Excitation Contribution : 4.1533 %
||T1||/||T2|| : 4.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.966874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096124 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1791 %
Double Excitation Contribution : 3.8209 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925793 |
| 1 2 | 3 2 | 74 | | 0.224900 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.064151 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062130 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.044943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4441 %
Double Excitation Contribution : 4.5559 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.261360 |
| 1 2 | 3 2 | 74 | | 0.915995 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.076595 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.046813 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.043229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
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= 0.503433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390912 10.637250
2 0.503544 13.702141
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= 0.503544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390912 10.637249
2 0.503544 13.702139
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 -458.795215434109139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8748 %
Double Excitation Contribution : 4.1252 %
||T1||/||T2|| : 4.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.967022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.095649 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1946 %
Double Excitation Contribution : 3.8054 %
||T1||/||T2|| : 5.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.925892 |
| 1 2 | 3 2 | 74 | | 0.224871 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.063902 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061924 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.044710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039015
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639973
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639972
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.907748005109397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9010 %
Double Excitation Contribution : 4.0990 %
||T1||/||T2|| : 4.8370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.967158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.095206 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040492
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.594399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3797471080 10.3334444585
2 0.4643808286 12.6364451469
3 0.5930534310 16.1378047671
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.919012686312158
@@ 2 2 -458.834378965711323
@@ 2 3 -458.705706363346394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.2557 % / 0.9051 %
||T1||/||T2|| : 9.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037805 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025082 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1428 %
Double Excitation Contribution (+/-): 0.1492 % / 0.7080 %
||T1||/||T2|| : 10.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.884102 |
| 1 2 | 3 2 | 74 | | 0.342818 |
| 1 2 | 5 2 | 76 | | -0.217685 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.027687 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.2262 % / 0.9695 %
||T1||/||T2|| : 9.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.397576 |
| 1 2 | 3 2 | 74 | | 0.881176 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025324 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023732 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023099 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
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= 0.593053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379746 10.333427
2 0.464381 12.636452
3 0.593053 16.137794
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 -458.705706746491444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.2557 % / 0.9051 %
||T1||/||T2|| : 9.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037805 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025082 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1428 %
Double Excitation Contribution (+/-): 0.1492 % / 0.7080 %
||T1||/||T2|| : 10.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.884103 |
| 1 2 | 3 2 | 74 | | 0.342818 |
| 1 2 | 5 2 | 76 | | -0.217685 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.027687 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.2262 % / 0.9695 %
||T1||/||T2|| : 9.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.397573 |
| 1 2 | 3 2 | 74 | | 0.881177 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025324 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023732 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023099 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
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= 0.464381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379847 10.336172
2 0.464484 12.639248
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= 0.464484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379847 10.336173
2 0.464484 12.639248
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 -458.834275977364030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8487 %
Double Excitation Contribution (+/-): 0.2532 % / 0.8981 %
||T1||/||T2|| : 9.2658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037577 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024850 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1470 %
Double Excitation Contribution (+/-): 0.1484 % / 0.7047 %
||T1||/||T2|| : 10.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.884140 |
| 1 2 | 3 2 | 74 | | 0.342822 |
| 1 2 | 5 2 | 76 | | -0.217660 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.027563 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379912 10.337943
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.918847364143915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8544 %
Double Excitation Contribution (+/-): 0.2517 % / 0.8939 %
||T1||/||T2|| : 9.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.968869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037441 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024712 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021407
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.613212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908115491 10.6345232150
2 0.5034318885 13.6990785422
3 0.6113595312 16.6359390931
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.907948245260741
@@ 3 2 -458.795327905790089
@@ 3 3 -458.687400263143445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8467 %
Double Excitation Contribution : 4.1533 %
||T1||/||T2|| : 4.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.966874 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069987 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1791 %
Double Excitation Contribution : 3.8209 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925793 |
| 1 3 | 3 2 | 82 | | 0.224901 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.044943 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062130 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.064151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4441 %
Double Excitation Contribution : 4.5559 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.261363 |
| 1 3 | 3 2 | 82 | | 0.915994 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.043229 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.046813 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.076595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
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= 0.611360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390812 10.634544
2 0.503433 13.699120
3 0.611361 16.635970
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 -458.687399123949263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8467 %
Double Excitation Contribution : 4.1533 %
||T1||/||T2|| : 4.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.966874 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069987 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1791 %
Double Excitation Contribution : 3.8209 %
||T1||/||T2|| : 5.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925793 |
| 1 3 | 3 2 | 82 | | 0.224900 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.044943 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062130 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.064151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4441 %
Double Excitation Contribution : 4.5559 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.261360 |
| 1 3 | 3 2 | 82 | | 0.915995 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.043229 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.046813 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.076595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
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= 0.503433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390912 10.637250
2 0.503544 13.702141
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= 0.503544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390912 10.637249
2 0.503544 13.702139
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 -458.795215434109139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8748 %
Double Excitation Contribution : 4.1252 %
||T1||/||T2|| : 4.8209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.967022 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069512 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.095649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1946 %
Double Excitation Contribution : 3.8054 %
||T1||/||T2|| : 5.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.925892 |
| 1 3 | 3 2 | 82 | | 0.224871 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.044710 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061924 |
| 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.063902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039015
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639973
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391012 10.639972
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.907748005109397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9010 %
Double Excitation Contribution : 4.0990 %
||T1||/||T2|| : 4.8370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.967158 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069066 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.095206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040492
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.594399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3797471080 10.3334444585
2 0.4643808286 12.6364451469
3 0.5930534310 16.1378047671
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.919012686312158
@@ 3 2 -458.834378965711323
@@ 3 3 -458.705706363346394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.2557 % / 0.9051 %
||T1||/||T2|| : 9.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968783 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035403 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037805 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1428 %
Double Excitation Contribution (+/-): 0.1492 % / 0.7080 %
||T1||/||T2|| : 10.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.884102 |
| 1 3 | 3 2 | 82 | | 0.342818 |
| 1 3 | 5 2 | 84 | | -0.217685 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019847 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.027687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.2262 % / 0.9695 %
||T1||/||T2|| : 9.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.397576 |
| 1 3 | 3 2 | 82 | | 0.881176 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023099 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025500 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023732 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
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= 0.593053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379746 10.333427
2 0.464381 12.636452
3 0.593053 16.137794
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 -458.705706746491444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.2557 % / 0.9051 %
||T1||/||T2|| : 9.2274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968783 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035403 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037805 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1428 %
Double Excitation Contribution (+/-): 0.1492 % / 0.7080 %
||T1||/||T2|| : 10.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.884103 |
| 1 3 | 3 2 | 82 | | 0.342818 |
| 1 3 | 5 2 | 84 | | -0.217685 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019847 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.027687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.2262 % / 0.9695 %
||T1||/||T2|| : 9.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.397573 |
| 1 3 | 3 2 | 82 | | 0.881177 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023099 |
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025500 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023732 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
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= 0.464381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379847 10.336172
2 0.464484 12.639248
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= 0.464484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379847 10.336173
2 0.464484 12.639248
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 -458.834275977364030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8487 %
Double Excitation Contribution (+/-): 0.2532 % / 0.8981 %
||T1||/||T2|| : 9.2658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968840 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035130 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037577 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1470 %
Double Excitation Contribution (+/-): 0.1484 % / 0.7047 %
||T1||/||T2|| : 10.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.884140 |
| 1 3 | 3 2 | 82 | | 0.342822 |
| 1 3 | 5 2 | 84 | | -0.217660 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019735 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.027563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379912 10.337943
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.918847364143915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8544 %
Double Excitation Contribution (+/-): 0.2517 % / 0.8939 %
||T1||/||T2|| : 9.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.968869 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034969 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037441 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021407
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.679857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6121639528 16.6578285186
2 0.6146748065 16.7261523231
3 0.6792617544 18.4836525790
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.686595841533517
@@ 4 2 -458.684084987844244
@@ 4 3 -458.619498039883354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7065 %
Double Excitation Contribution : 4.2935 %
||T1||/||T2|| : 4.7214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686822 |
| 3 2 | 1 2 | 31 | | 0.686822 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060775 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052439 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060775 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9566 %
Double Excitation Contribution : 4.0434 %
||T1||/||T2|| : 4.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683056 |
| 3 2 | 1 2 | 31 | | -0.683056 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049429 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049429 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049429 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1762 %
Double Excitation Contribution : 3.8238 %
||T1||/||T2|| : 5.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.684802 |
| 3 2 | 2 2 | 32 | | 0.684802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009732 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009732 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009419 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009419 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011884 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010768 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.032952 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014572 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009579 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.032952 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009579 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016312 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.019067 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031669 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010430 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018992 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031669 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018992 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.032952 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031669 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009579 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018992 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011884 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016312 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010768 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.019067 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.032952 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031669 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014572 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010430 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009579 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018992 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.012737 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016100 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.014645 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.009034 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.012737 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.012737 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016100 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016100 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.012737 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016100 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.014645 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.009034 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.014645 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.014645 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.009034 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.009034 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022085 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022085 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012964 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007841 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018304 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012576 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008807 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011753 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024567 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011760 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.011465 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018002 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014351 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.009598 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024567 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008550 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010535 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011760 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022585 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010997 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007998 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018304 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008572 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022085 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024567 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011760 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.011465 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008710 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023371 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017851 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018304 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009990 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008811 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009974 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011076 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018304 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.011465 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018002 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008710 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022085 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012964 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.011465 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014351 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.009598 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024567 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008550 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010535 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011760 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007841 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018304 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008811 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009974 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011076 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018304 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011753 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023371 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017851 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018304 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009990 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022585 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010997 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007998 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012576 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008807 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018304 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.007822
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= 0.679262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612164 16.657843
2 0.614675 16.726163
3 0.679262 18.483665
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.619497571840895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7065 %
Double Excitation Contribution : 4.2935 %
||T1||/||T2|| : 4.7214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686822 |
| 3 2 | 1 2 | 31 | | 0.686822 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060775 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052439 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060775 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9566 %
Double Excitation Contribution : 4.0434 %
||T1||/||T2|| : 4.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683056 |
| 3 2 | 1 2 | 31 | | -0.683056 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049429 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049429 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049429 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1762 %
Double Excitation Contribution : 3.8238 %
||T1||/||T2|| : 5.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.684802 |
| 3 2 | 2 2 | 32 | | 0.684802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009732 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009732 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009419 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009419 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011884 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010768 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.032952 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014572 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009579 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.032952 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009579 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016312 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.019067 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031669 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010430 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018992 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031669 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018992 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.032952 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031669 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009579 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018992 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011884 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016312 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010768 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.019067 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.032952 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031669 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014572 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010430 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009579 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018992 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.012737 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016100 |
| 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.014645 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.009034 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.012737 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.012737 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016100 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016100 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.012737 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016100 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.014645 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.009034 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.014645 |
| 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.014645 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.009034 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.009034 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022085 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022085 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012964 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007841 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018304 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012576 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008807 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011753 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024567 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011760 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.011465 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018002 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014351 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.009598 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024567 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008550 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010535 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011760 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022585 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010997 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007998 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018304 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008572 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022085 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024567 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011760 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.011465 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008710 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023371 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017851 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018304 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009990 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008811 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009974 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011076 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018304 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.011465 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018002 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008710 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022085 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012964 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.011465 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014351 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.009598 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024567 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008550 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010535 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011760 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007841 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018304 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008811 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009974 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011076 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018304 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011753 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023371 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017851 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018304 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009990 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022585 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010997 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007998 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012576 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008807 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018304 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.007822
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= 0.614675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612237 16.659821
2 0.614735 16.727789
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.684024843089389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7216 %
Double Excitation Contribution : 4.2784 %
||T1||/||T2|| : 4.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686877 |
| 3 2 | 1 2 | 31 | | 0.686877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060674 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052314 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060674 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9686 %
Double Excitation Contribution : 4.0314 %
||T1||/||T2|| : 4.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.683102 |
| 3 2 | 1 2 | 31 | | -0.683102 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049313 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049313 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049313 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040157
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612239 16.659878
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 -458.686520527953292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7216 %
Double Excitation Contribution : 4.2784 %
||T1||/||T2|| : 4.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686877 |
| 3 2 | 1 2 | 31 | | 0.686877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060674 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052314 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060674 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041369
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.649374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5948223502 16.1859395091
2 0.6161540838 16.7664055081
3 0.6493224432 17.6689624790
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.703937444072494
@@ 4 2 -458.682605710466987
@@ 4 3 -458.649437351079712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0211 %
Double Excitation Contribution (+/-): 0.1670 % / 0.8119 %
||T1||/||T2|| : 10.0576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687427 |
| 3 2 | 1 2 | 31 | | 0.687427 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022915 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7442 %
Double Excitation Contribution (+/-): 0.1883 % / 1.0675 %
||T1||/||T2|| : 8.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695231 |
| 3 2 | 1 2 | 31 | | -0.695231 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028930 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.1186 % / 0.6606 %
||T1||/||T2|| : 11.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.686292 |
| 3 2 | 2 2 | 32 | | 0.686292 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005032 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005032 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005400 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005400 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006588 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003684 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006972 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004009 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004145 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016343 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004728 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003756 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004319 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004746 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005073 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004184 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003623 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004620 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014524 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008789 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004145 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016343 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004620 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014524 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004728 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008789 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003756 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006588 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004319 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003684 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004746 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006972 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.005073 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004009 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004184 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003623 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005230 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003588 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004781 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003588 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.007280 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008530 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.006118 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.007280 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004734 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007509 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008530 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007436 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.004444 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004036 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003834 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004781 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004810 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007436 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003734 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.004444 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003879 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004112 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004036 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003780 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005230 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003834 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005926 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011475 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.006517 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003879 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005705 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003897 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.009234 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006083 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004315 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.006040 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004590 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006765 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005550 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.005133 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004848 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012683 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004417 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005316 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006076 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008611 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003774 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005603 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004077 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004520 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004191 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005961 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004060 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007900 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004110 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013169 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005723 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.005794 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004362 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003589 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005061 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005556 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003730 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004191 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.006040 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004590 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004110 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005926 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011475 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.006517 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003879 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005961 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007900 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006765 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005550 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.005133 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004848 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012683 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004417 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005316 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006076 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004060 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003897 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.009234 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004362 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003589 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005061 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005556 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003730 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004315 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013169 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005723 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.005794 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005705 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008611 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005603 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004077 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006083 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003774 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.003531
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= 0.649322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594822 16.185940
2 0.616154 16.766406
3 0.649322 17.668963
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 -458.649437333732408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0211 %
Double Excitation Contribution (+/-): 0.1670 % / 0.8119 %
||T1||/||T2|| : 10.0576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687427 |
| 3 2 | 1 2 | 31 | | 0.687427 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022915 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7442 %
Double Excitation Contribution (+/-): 0.1883 % / 1.0675 %
||T1||/||T2|| : 8.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695231 |
| 3 2 | 1 2 | 31 | | -0.695231 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028930 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.1186 % / 0.6606 %
||T1||/||T2|| : 11.2843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.686292 |
| 3 2 | 2 2 | 32 | | 0.686292 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005032 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005032 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005400 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005400 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006588 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003684 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006972 |
| 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004009 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004145 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016343 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004728 |
| 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003756 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004319 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004746 |
| 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005073 |
| 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004184 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003623 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004620 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014524 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008789 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004145 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016343 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004620 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014524 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004728 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008789 |
| 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003756 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006588 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004319 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003684 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004746 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006972 |
| 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.005073 |
| 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004009 |
| 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004184 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003623 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005230 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003588 |
| 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004781 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003588 |
| 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.007280 |
| 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008530 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.006118 |
| 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.007280 |
| 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004734 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007509 |
| 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008530 |
| 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007436 |
| 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.004444 |
| 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004036 |
| 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003834 |
| 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004781 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004810 |
| 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007436 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003734 |
| 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.004444 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003879 |
| 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004112 |
| 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004036 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003780 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005230 |
| 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003834 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005926 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011475 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.006517 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003879 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005705 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003897 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.009234 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006083 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004315 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.006040 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004590 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006765 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005550 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.005133 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004848 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012683 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004417 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005316 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006076 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008611 |
| 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003774 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005603 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004077 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004520 |
| 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004191 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005961 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004060 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007900 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004110 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013169 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005723 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.005794 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004362 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003589 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005061 |
| 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005556 |
| 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003730 |
| 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004191 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.006040 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004590 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004110 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005926 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011475 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.006517 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003879 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005961 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007900 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006765 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005550 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.005133 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004848 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012683 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004417 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005316 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006076 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004060 |
| 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003897 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.009234 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004362 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003589 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005061 |
| 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005556 |
| 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003730 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004315 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013169 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005723 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.005794 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005705 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008611 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005603 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004077 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006083 |
| 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003774 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.003531
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= 0.616154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594851 16.186707
2 0.616190 16.767377
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.682570002940679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.1667 % / 0.8108 %
||T1||/||T2|| : 10.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687434 |
| 3 2 | 1 2 | 31 | | 0.687434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022887 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7468 %
Double Excitation Contribution (+/-): 0.1880 % / 1.0652 %
||T1||/||T2|| : 8.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.695242 |
| 3 2 | 1 2 | 31 | | -0.695242 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028899 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022389
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594853 16.186762
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.703907214279184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.1667 % / 0.8108 %
||T1||/||T2|| : 10.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.687434 |
| 3 2 | 1 2 | 31 | | 0.687434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022887 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019774
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.0224709220
Total MP2 energy: -459.2726041134
Total CC2 energy: -459.2733726770
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5848058 | 15.91337 | 128350.028 | 95.99 |
| ^1A1 | 2 | 0.6188499 | 16.83976 | 135821.858 | 98.01 |
| ^1A1 | 3 | 0.6641700 | 18.07299 | 145768.464 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5605223 | 15.25259 | 123020.426 | 99.36 |
| ^3A1 | 2 | 0.5789207 | 15.75323 | 127058.399 | 99.11 |
| ^3A1 | 3 | 0.5991448 | 16.30356 | 131497.087 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3945833 | 10.73716 | 86601.018 | 97.31 |
| ^1B1 | 2 | 0.5091616 | 13.85499 | 111748.061 | 97.73 |
| ^1B1 | 3 | 0.6185959 | 16.83285 | 135766.114 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3828784 | 10.41865 | 84032.089 | 99.21 |
| ^3B1 | 2 | 0.4678835 | 12.73176 | 102688.564 | 99.45 |
| ^3B1 | 3 | 0.5985238 | 16.28666 | 131360.780 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3945833 | 10.73716 | 86601.018 | 97.31 |
| ^1B2 | 2 | 0.5091616 | 13.85499 | 111748.061 | 97.73 |
| ^1B2 | 3 | 0.6185959 | 16.83285 | 135766.114 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3828784 | 10.41865 | 84032.089 | 99.21 |
| ^3B2 | 2 | 0.4678835 | 12.73176 | 102688.564 | 99.45 |
| ^3B2 | 3 | 0.5985238 | 16.28666 | 131360.780 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6188500 | 16.83976 | 135821.866 | 97.59 |
| ^1A2 | 2 | 0.6213808 | 16.90863 | 136377.322 | 97.72 |
| ^1A2 | 3 | 0.6874389 | 18.70616 | 150875.405 | 97.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5991455 | 16.30358 | 131497.226 | 99.39 |
| ^3A2 | 2 | 0.6232023 | 16.95820 | 136777.089 | 99.28 |
| ^3A2 | 3 | 0.6535664 | 17.78445 | 143441.250 | 99.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.6885669146
2 ^1A1 -458.6545227530
3 ^1A1 -458.6092026777
1 ^3A1 -458.7128503701
2 ^3A1 -458.6944520095
3 ^3A1 -458.6742278606
1 ^1B1 -458.8787894001
2 ^1B1 -458.7642110414
3 ^1B1 -458.6547767407
1 ^3B1 -458.8904943035
2 ^3B1 -458.8054891483
3 ^3B1 -458.6748489171
1 ^1B2 -458.8787894001
2 ^1B2 -458.7642110414
3 ^1B2 -458.6547767407
1 ^3B2 -458.8904943035
2 ^3B2 -458.8054891483
3 ^3B2 -458.6748489171
1 ^1A2 -458.6545227171
2 ^1A2 -458.6519918701
3 ^1A2 -458.5859337427
1 ^3A2 -458.6742272258
2 ^3A2 -458.6501703967
3 ^3A2 -458.6198062476
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2733726770
Total CCSD energy: -459.2907350413
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5773035 | 15.70923 | 126703.467 | 94.09 |
| ^1A1 | 2 | 0.6140609 | 16.70945 | 134770.794 | 96.97 |
| ^1A1 | 3 | 0.6569242 | 17.87582 | 144178.191 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5571996 | 15.16217 | 122291.172 | 99.00 |
| ^3A1 | 2 | 0.5738711 | 15.61583 | 125950.144 | 98.88 |
| ^3A1 | 3 | 0.5961181 | 16.22120 | 130832.802 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3928112 | 10.68894 | 86212.091 | 96.51 |
| ^1B1 | 2 | 0.5049441 | 13.74023 | 110822.425 | 96.62 |
| ^1B1 | 3 | 0.6132120 | 16.68635 | 134584.486 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3812676 | 10.37482 | 83678.556 | 99.03 |
| ^3B1 | 2 | 0.4650397 | 12.65438 | 102064.424 | 99.24 |
| ^3B1 | 3 | 0.5943987 | 16.17441 | 130455.427 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3928112 | 10.68894 | 86212.091 | 96.51 |
| ^1B2 | 2 | 0.5049441 | 13.74023 | 110822.425 | 96.62 |
| ^1B2 | 3 | 0.6132120 | 16.68635 | 134584.486 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3812676 | 10.37482 | 83678.556 | 99.03 |
| ^3B2 | 2 | 0.4650397 | 12.65438 | 102064.424 | 99.24 |
| ^3B2 | 3 | 0.5943987 | 16.17441 | 130455.427 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6140611 | 16.70945 | 134770.822 | 96.32 |
| ^1A2 | 2 | 0.6163804 | 16.77256 | 135279.859 | 96.52 |
| ^1A2 | 3 | 0.6798567 | 18.49984 | 149211.293 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5961182 | 16.22120 | 130832.813 | 99.16 |
| ^3A2 | 2 | 0.6176414 | 16.80688 | 135556.617 | 98.94 |
| ^3A2 | 3 | 0.6493741 | 17.67037 | 142521.150 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.7134315611
2 ^1A1 -458.6766741167
3 ^1A1 -458.6338108591
1 ^3A1 -458.7335354598
2 ^3A1 -458.7168639562
3 ^3A1 -458.6946169265
1 ^1B1 -458.8979238475
2 ^1B1 -458.7857909129
3 ^1B1 -458.6775229962
1 ^3B1 -458.9094674846
2 ^3B1 -458.8256953026
3 ^3B1 -458.6963363726
1 ^1B2 -458.8979238475
2 ^1B2 -458.7857909129
3 ^1B2 -458.6775229962
1 ^3B2 -458.9094674846
2 ^3B2 -458.8256953026
3 ^3B2 -458.6963363726
1 ^1A2 -458.6766739861
2 ^1A2 -458.6743546452
3 ^1A2 -458.6108783614
1 ^3A2 -458.6946168792
2 ^3A2 -458.6730936450
3 ^3A2 -458.6413608936
Total SCF energy: -459.0224709220
Total RSTAR energy: -459.2907350413
Total CC3 energy: -459.2987597943
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5745128 | 15.63329 | 126090.984 | 92.65 |
| ^1A1 | 2 | 0.6122410 | 16.65992 | 134371.357 | 96.49 |
| ^1A1 | 3 | 0.6546929 | 17.81510 | 143688.477 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5560072 | 15.12973 | 122029.477 | 98.71 |
| ^3A1 | 2 | 0.5726701 | 15.58315 | 125686.566 | 98.68 |
| ^3A1 | 3 | 0.5948680 | 16.18718 | 130558.440 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3910118 | 10.63997 | 85817.168 | 95.90 |
| ^1B1 | 2 | 0.5035444 | 13.70214 | 110515.212 | 96.19 |
| ^1B1 | 3 | 0.6113607 | 16.63597 | 134178.157 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3799124 | 10.33794 | 83381.140 | 98.85 |
| ^3B1 | 2 | 0.4644838 | 12.63925 | 101942.414 | 99.15 |
| ^3B1 | 3 | 0.5930530 | 16.13779 | 130160.098 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3910118 | 10.63997 | 85817.168 | 95.90 |
| ^1B2 | 2 | 0.5035444 | 13.70214 | 110515.212 | 96.19 |
| ^1B2 | 3 | 0.6113607 | 16.63597 | 134178.157 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3799124 | 10.33794 | 83381.140 | 98.85 |
| ^3B2 | 2 | 0.4644838 | 12.63925 | 101942.414 | 99.15 |
| ^3B2 | 3 | 0.5930530 | 16.13779 | 130160.098 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6122393 | 16.65988 | 134370.986 | 95.72 |
| ^1A2 | 2 | 0.6147350 | 16.72779 | 134918.726 | 95.97 |
| ^1A2 | 3 | 0.6792622 | 18.48367 | 149080.825 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5948526 | 16.18676 | 130555.050 | 99.02 |
| ^3A2 | 2 | 0.6161898 | 16.76738 | 135238.026 | 98.75 |
| ^3A2 | 3 | 0.6493225 | 17.66896 | 142509.806 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.7242469928
2 ^1A1 -458.6865188397
3 ^1A1 -458.6440669141
1 ^3A1 -458.7427525822
2 ^3A1 -458.7260896591
3 ^3A1 -458.7038917677
1 ^1B1 -458.9077480051
2 ^1B1 -458.7952154341
3 ^1B1 -458.6873991239
1 ^3B1 -458.9188473641
2 ^3B1 -458.8342759774
3 ^3B1 -458.7057067465
1 ^1B2 -458.9077480051
2 ^1B2 -458.7952154341
3 ^1B2 -458.6873991239
1 ^3B2 -458.9188473641
2 ^3B2 -458.8342759774
3 ^3B2 -458.7057067465
1 ^1A2 -458.6865205280
2 ^1A2 -458.6840248431
3 ^1A2 -458.6194975718
1 ^3A2 -458.7039072143
2 ^3A2 -458.6825700029
3 ^3A2 -458.6494373337
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4445.835 1132.763
Date and time (Linux) : Thu Jan 16 09:12:00 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 14 minutes 6 seconds
Total wall time used in DALTON: 18 minutes 53 seconds
Date and time (Linux) : Thu Jan 16 09:12:00 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink