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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 09:23:22 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 0.05602657 Isotope 1
1 : 0.00000000 0.00000000 -1.94397343 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 -1.9439734263
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.097255 0.000000 1.000000 0.000000
IC 1.097255 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 460584.68 MHz ( 15.363451 cm-1)
@ Nuclear repulsion energy : 8.500000000000 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 -0.99152167 -2.52019655 -8.40647083
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 0.26 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
-0.266734 -0.222224 -0.079826 -0.017009
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 09:23:22 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 -459.919261652 1.63D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002609
@ MULPOP H 0.21; Cl -0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.055463338 3.36D-01 -1.36D-01 5 2 2 0
Virial theorem: -V/T = 1.998070
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.063776917 8.92D-02 -8.31D-03 5 2 2 0
Virial theorem: -V/T = 1.999125
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.064611712 2.05D-02 -8.35D-04 5 2 2 0
Virial theorem: -V/T = 1.998883
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.064678201 2.78D-03 -6.65D-05 5 2 2 0
Virial theorem: -V/T = 1.998895
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.064679378 4.74D-04 -1.18D-06 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.064679411 1.32D-04 -3.38D-08 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.064679414 3.49D-05 -2.80D-09 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.064679414 2.92D-06 -1.55D-10 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.064679414 4.18D-07 -6.82D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.064679414339 4.18D-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 -104.83411061 -10.56723544 -8.03572408 -1.16949477 -0.66787329
0.14862238 0.31781534 0.39260974 0.60012905 0.65326759
0.98191430 1.44123530 1.62673305 1.71180510 2.23196077
2.33046504 2.33260210 2.43251426 3.51373095 3.75135303
4.15738515 4.55427614 5.22314023 5.57178809 7.57648093
2 B1 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245
1.73081781 2.17219825 2.40240999 2.69679877 4.01288223
4.37200655 4.81969619
3 B2 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245
1.73081781 2.17219825 2.40240999 2.69679877 4.01288223
4.37200655 4.81969619
4 A2 0.65326759 2.23196077 2.33260210 3.75135303
E(LUMO) : 0.14862238 au (symmetry 1)
- E(HOMO) : -0.48185587 au (symmetry 2)
------------------------------------------
gap : 0.63047826 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.064679414339
@ Nuclear repulsion: 8.500000000000
@ Electronic energy: -468.564679414339
@ Final gradient norm: 0.000000418050
Date and time (Linux) : Thu Jan 16 09:23:22 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0014 0.0032 -0.5689 0.6877 -0.2914 -0.0031
2 H :s -0.0000 -0.0018 -0.0020 0.1741 -0.0944 0.0123 1.8317
3 H :s -0.0000 0.0001 -0.0009 0.2060 -0.2210 -2.5194 0.0468
4 H :pz -0.0000 -0.0001 0.0003 -0.0180 0.0141 -0.0006 0.0218
5 H :pz -0.0000 -0.0007 0.0000 -0.0120 0.0083 -0.2388 0.1058
6 H :dxx 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661
7 H :dyy 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661
8 H :dzz -0.0000 -0.0002 0.0002 -0.0033 -0.0007 -0.0419 -0.0544
9 Cl :s -1.0000 -0.0007 -0.0002 0.0027 -0.0005 -0.0137 0.0051
10 Cl :s 0.0002 0.9948 -0.0050 0.0282 -0.0104 -0.0770 0.0266
11 Cl :s 0.0005 -0.0096 0.0019 -0.8438 -0.3771 0.1239 -0.0535
12 Cl :s 0.0000 0.0058 0.0014 -0.0095 0.0130 -0.2273 0.1106
13 Cl :s -0.0002 -0.0036 -0.0014 0.0497 -0.1908 2.8155 -1.4724
14 Cl :pz 0.0000 -0.0051 -1.0064 -0.0282 0.0483 0.0915 -0.2033
15 Cl :pz -0.0001 -0.0042 -0.0251 0.1195 -0.6768 0.0657 -0.6647
16 Cl :pz 0.0000 0.0005 0.0086 0.0229 -0.0500 -0.1853 0.3199
17 Cl :pz 0.0000 0.0019 0.0115 -0.0304 0.0681 -1.1872 1.7547
18 Cl :dxx -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275
19 Cl :dyy -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275
20 Cl :dzz -0.0001 0.0017 0.0002 -0.0197 0.0324 -0.0206 0.0963
21 Cl :dxx -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639
22 Cl :dyy -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639
23 Cl :dzz -0.0000 0.0022 0.0003 -0.0128 0.0315 -0.1064 0.1057
24 Cl :fxxz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509
25 Cl :fyyz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509
26 Cl :fzzz 0.0000 0.0001 0.0018 0.0030 -0.0070 -0.0437 0.0512
Orbital 8 9 10 11 12 13 14
1 H :s 0.0486 -0.0722 0.0000 0.9604 0.7805 4.8672 1.1292
2 H :s 0.1818 1.2639 -0.0000 -3.4264 3.4625 -4.4319 3.7247
3 H :s 0.9295 3.1866 -0.0000 -0.1462 -0.9824 -1.4294 1.3519
4 H :pz 0.0053 0.0838 -0.0000 -0.0719 0.0147 -0.0242 -0.0135
5 H :pz -0.0578 1.1076 -0.0000 0.3212 1.8302 -0.1999 3.0357
6 H :dxx -0.0107 -0.0003 -0.0015 0.0868 0.0344 0.3289 0.0196
7 H :dyy -0.0107 -0.0003 0.0015 0.0868 0.0344 0.3289 0.0196
8 H :dzz -0.0147 0.0992 -0.0000 0.0926 0.1100 0.2553 0.1719
9 Cl :s 0.0338 0.0255 0.0000 -0.0014 0.0765 0.0053 -0.1967
10 Cl :s 0.1398 0.1300 0.0000 0.0202 0.8546 -0.0131 -1.4862
11 Cl :s 0.4620 0.5517 0.0000 0.1487 2.8130 -0.2373 -3.6899
12 Cl :s 1.3815 1.2118 -0.0000 -0.3860 -2.9644 0.2024 0.9120
13 Cl :s -6.7072 -8.6180 -0.0000 2.3614 6.2377 -0.3357 -4.6398
14 Cl :pz 0.5867 -0.4007 -0.0000 -0.1748 1.0243 2.0031 -0.3536
15 Cl :pz 2.4532 -1.9307 -0.0000 -0.7479 3.9750 6.6528 -0.4132
16 Cl :pz -0.8292 0.7387 0.0000 0.2143 -0.9874 -3.0853 1.3355
17 Cl :pz -1.1018 3.2829 0.0000 -0.8175 -1.2143 -2.9581 1.9919
18 Cl :dxx 0.2026 0.1888 -0.0814 -0.1085 -0.5250 -0.0280 0.1586
19 Cl :dyy 0.2026 0.1888 0.0814 -0.1085 -0.5250 -0.0280 0.1586
20 Cl :dzz 0.2443 0.0780 -0.0000 0.0353 -0.4851 0.2044 0.1067
21 Cl :dxx 1.0015 1.0995 -0.4467 -0.5901 -1.9561 0.3149 1.0265
22 Cl :dyy 1.0015 1.0995 0.4467 -0.5901 -1.9561 0.3149 1.0265
23 Cl :dzz 1.1036 0.4154 -0.0000 0.4522 -3.0957 -0.3490 -0.2973
24 Cl :fxxz -0.0932 0.0942 0.0051 0.0139 0.0060 -0.2805 0.3059
25 Cl :fyyz -0.0932 0.0942 -0.0051 0.0139 0.0060 -0.2805 0.3059
26 Cl :fzzz -0.0940 0.1736 0.0000 -0.0133 0.0640 -0.4256 0.3698
Orbital 15
6 H :dxx 0.0195
7 H :dyy -0.0195
18 Cl :dxx 0.6154
19 Cl :dyy -0.6154
21 Cl :dxx -0.4372
22 Cl :dyy 0.4372
24 Cl :fxxz -0.0361
25 Cl :fyyz 0.0361
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707
2 H :px -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031
3 H :dxz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216
4 Cl :px 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461
5 Cl :px 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156
6 Cl :px -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861
7 Cl :px -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706
8 Cl :dxz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041
9 Cl :dxz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413
10 Cl :fxxx -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
11 Cl :fxyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
12 Cl :fxzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1295 1.1816 -0.2667 0.6141
2 H :px -0.0000 -1.1367 -0.9953 0.3867 0.9717
3 H :dxz -0.0000 -0.1266 -0.4782 0.2009 1.5182
4 Cl :px -0.0000 0.5204 -0.5673 -2.9731 0.1360
5 Cl :px 0.0000 1.6744 -2.4145 -12.2627 0.6189
6 Cl :px 0.0000 -0.7609 0.7749 3.7376 -0.2798
7 Cl :px -0.0000 -0.4168 1.1730 4.8793 -0.3827
8 Cl :dxz -0.0000 0.4726 0.0214 0.0119 0.5952
9 Cl :dxz 0.0000 -0.9893 -0.3028 0.1781 0.7543
10 Cl :fxxx -0.2041 -0.2324 0.2662 1.0463 -0.0301
11 Cl :fxyy 0.6124 -0.2324 0.2662 1.0463 -0.0301
12 Cl :fxzz -0.0000 0.6612 0.1473 0.9940 -0.8363
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707
2 H :py -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031
3 H :dyz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216
4 Cl :py 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461
5 Cl :py 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156
6 Cl :py -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861
7 Cl :py -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706
8 Cl :dyz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041
9 Cl :dyz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413
10 Cl :fxxy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
11 Cl :fyyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
12 Cl :fyzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1295 1.1816 -0.2667 0.6141
2 H :py -0.0000 -1.1367 -0.9953 0.3867 0.9717
3 H :dyz 0.0000 -0.1266 -0.4782 0.2009 1.5182
4 Cl :py -0.0000 0.5204 -0.5673 -2.9731 0.1360
5 Cl :py 0.0000 1.6744 -2.4145 -12.2627 0.6189
6 Cl :py 0.0000 -0.7609 0.7749 3.7376 -0.2798
7 Cl :py 0.0000 -0.4168 1.1730 4.8793 -0.3827
8 Cl :dyz 0.0000 0.4726 0.0214 0.0119 0.5952
9 Cl :dyz -0.0000 -0.9893 -0.3028 0.1781 0.7543
10 Cl :fxxy 0.6124 -0.2324 0.2662 1.0463 -0.0301
11 Cl :fyyy -0.2041 -0.2324 0.2662 1.0463 -0.0301
12 Cl :fyzz 0.0000 0.6612 0.1473 0.9940 -0.8363
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0031 -0.0390 -0.1901 1.0758
2 Cl :dxy 0.1628 -1.2309 0.1129 -0.0198
3 Cl :dxy 0.8935 0.8745 -0.0281 -0.2118
4 Cl :fxyz -0.0101 0.0722 0.9149 0.5479
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 09:23:22 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.3100706930317187
Iter. 1: Coupled cluster CC2 energy : -460.3100560061696456
Iter. 2: Coupled cluster CC2 energy : -460.3108341948172324
Iter. 3: Coupled cluster CC2 energy : -460.3108607100082850
Iter. 4: Coupled cluster CC2 energy : -460.3108392709908685
Iter. 5: Coupled cluster CC2 energy : -460.3108409201805671
Iter. 6: Coupled cluster CC2 energy : -460.3108411882137716
Iter. 7: Coupled cluster CC2 energy : -460.3108410808185340
Iter. 8: Coupled cluster CC2 energy : -460.3108410802001913
CC2 energy converged to within 0.10D-07 is -460.310841080200
Final 2-norm of the CC vector function: 6.25695073D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0646794143
Total MP2 energy: -460.3100706930
Total CC2 energy: -460.3108410802
+--------------------------------------------+
! 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 0.5376073660 14.6290405904
2 0.6147235955 16.7274799405
3 0.6487184482 17.6525269374
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.773233714195953
@@ 1 2 -459.696117484686283
@@ 1 3 -459.662122632024534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6894 %
Double Excitation Contribution : 3.3106 %
||T1||/||T2|| : 5.4042
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 | | 0.955337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.038700 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.058839 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042492 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.051229 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042492 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.051229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.036390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9163 %
Double Excitation Contribution : 2.0837 %
||T1||/||T2|| : 6.8550
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 | | -0.698419 |
| 3 3 | 1 2 | 136 | | 0.698419 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042216 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1890 %
Double Excitation Contribution : 2.8110 %
||T1||/||T2|| : 5.8800
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 | | 0.804214 |
| 2 2 | 2 2 | 117 | | -0.334389 |
| 3 3 | 2 2 | 137 | | -0.334389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.038546 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.038707 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.038707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033532
--------------------------
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 0.4913610425 13.3706141129
2 0.5663918741 15.4123068987
3 0.5814809837 15.8229024578
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.819480037712367
@@ 1 2 -459.744449206131947
@@ 1 3 -459.729360096514995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1995 %
Double Excitation Contribution (+/-): 0.2190 % / 0.5814 %
||T1||/||T2|| : 11.1322
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 | | 0.856357 |
| 1 1 | 2 5 | 86 | | -0.402395 |
| 1 1 | 4 5 | 88 | | 0.244442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.018105 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018280 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020131 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018280 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5267 %
Double Excitation Contribution (+/-): 0.1914 % / 0.2819 %
||T1||/||T2|| : 14.5005
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 | | 0.688391 |
| 3 3 | 1 2 | 136 | | 0.688391 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3827 %
Double Excitation Contribution (+/-): 0.1688 % / 0.4486 %
||T1||/||T2|| : 12.6881
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 | | 0.341442 |
| 1 1 | 2 5 | 86 | | 0.411007 |
| 2 2 | 2 2 | 117 | | 0.568988 |
| 3 3 | 2 2 | 137 | | 0.568988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005320 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.007907 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.005486 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006105 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.004049 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.005459 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005812 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.003594 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.005078 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003755 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.005223 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.009528 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005869 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009047 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004315 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005945 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005194 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004890 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.004069 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006990 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.012618 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.003939 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.003601 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.004455 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004645 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009217 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012911 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007164 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | 0.003270 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004410 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.008162 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.005323 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.004898 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005146 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007179 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.003893 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004652 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003568 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004568 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.003981 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.003964 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.003639 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | 0.003846 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006184 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005194 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004890 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.004069 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006990 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.012618 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.003939 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.003601 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.004455 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004645 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009217 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012911 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007164 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | 0.003270 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004410 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.008162 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.005323 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.004898 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005146 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007179 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.003893 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004652 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003568 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004568 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.003981 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.003964 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.003639 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | 0.003846 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006184 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.008000 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005673 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003446 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005673 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004216 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006097 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003725 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006097 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003446 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003725 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.008000 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003392 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004420 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003301 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004233 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003400 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.007068 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.011534 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004263 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004522 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.006204 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003522 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004645 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.011534 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.003639 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004263 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006204 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.003723 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.003723 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008243 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008243 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003392 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004420 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003301 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004233 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003400 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004645 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.011534 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.003639 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004263 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006204 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.007068 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.011534 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004263 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004522 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.006204 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003522 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.003723 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.003723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003143
*******************************************************************************
--------------------------
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 0.3628156577 9.8727162596
2 0.4777862582 13.0012254418
3 0.5753899632 15.6571573596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.948025422480214
@@ 2 2 -459.833054822010354
@@ 2 3 -459.735451116986610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution : 2.8967 %
||T1||/||T2|| : 5.7898
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 | | 0.954928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.062723 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050774 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.039422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4993 %
Double Excitation Contribution : 2.5007 %
||T1||/||T2|| : 6.2441
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 | | 0.918419 |
| 1 2 | 3 2 | 74 | | 0.257806 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.034069 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.049254 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.033199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.031627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1997 %
Double Excitation Contribution : 2.8003 %
||T1||/||T2|| : 5.8916
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 | | -0.270421 |
| 1 2 | 3 2 | 74 | | 0.941472 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.066101 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.045468 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.033552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033468
*******************************************************************************
--------------------------
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 0.3441516426 9.3648425732
2 0.4428544200 12.0506817705
3 0.5602194160 15.2443457697
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.966689437603179
@@ 2 2 -459.867986660244583
@@ 2 3 -459.750621664235553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.2233 % / 0.6125 %
||T1||/||T2|| : 10.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.925069 |
| 1 2 | 2 2 | 73 | | -0.290532 |
| 1 2 | 4 2 | 75 | | 0.210685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.028552 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.020542 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3309 %
Double Excitation Contribution (+/-): 0.1718 % / 0.4973 %
||T1||/||T2|| : 12.1840
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 | | 0.303810 |
| 1 2 | 2 2 | 73 | | 0.873463 |
| 1 2 | 3 2 | 74 | | 0.331163 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.016519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2069 %
Double Excitation Contribution (+/-): 0.2053 % / 0.5878 %
||T1||/||T2|| : 11.1841
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 | | -0.335149 |
| 1 2 | 3 2 | 74 | | 0.927834 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.022981 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017812
*******************************************************************************
--------------------------
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 0.3628156577 9.8727162596
2 0.4777862582 13.0012254418
3 0.5753899632 15.6571573596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.948025422480214
@@ 3 2 -459.833054822010354
@@ 3 3 -459.735451116986610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1033 %
Double Excitation Contribution : 2.8967 %
||T1||/||T2|| : 5.7898
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 | | 0.954928 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.039422 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050774 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4993 %
Double Excitation Contribution : 2.5007 %
||T1||/||T2|| : 6.2441
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 | | 0.918419 |
| 1 3 | 3 2 | 82 | | 0.257806 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.033199 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.049254 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.034069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.031627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1997 %
Double Excitation Contribution : 2.8003 %
||T1||/||T2|| : 5.8916
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 | | -0.270421 |
| 1 3 | 3 2 | 82 | | 0.941472 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.033552 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.045468 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.066101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033468
*******************************************************************************
--------------------------
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 0.3441516426 9.3648425732
2 0.4428544200 12.0506817705
3 0.5602194160 15.2443457697
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.966689437603122
@@ 3 2 -459.867986660244526
@@ 3 3 -459.750621664235496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.2233 % / 0.6125 %
||T1||/||T2|| : 10.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.925069 |
| 1 3 | 2 2 | 81 | | -0.290532 |
| 1 3 | 4 2 | 83 | | 0.210685 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.023354 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.028552 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.020542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3309 %
Double Excitation Contribution (+/-): 0.1718 % / 0.4973 %
||T1||/||T2|| : 12.1840
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 | | 0.303810 |
| 1 3 | 2 2 | 81 | | 0.873463 |
| 1 3 | 3 2 | 82 | | 0.331163 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.016519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2069 %
Double Excitation Contribution (+/-): 0.2053 % / 0.5878 %
||T1||/||T2|| : 11.1841
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 | | -0.335149 |
| 1 3 | 3 2 | 82 | | 0.927834 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022322 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.022981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017812
*******************************************************************************
--------------------------
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 0.6147236668 16.7274818808
2 0.6176329553 16.8066476481
3 0.6540141937 17.7966315030
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.696117413379284
@@ 4 2 -459.693208124873877
@@ 4 3 -459.656826886519809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4998 %
Double Excitation Contribution : 2.5002 %
||T1||/||T2|| : 6.2448
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 | | 0.696939 |
| 3 2 | 1 2 | 31 | | 0.696925 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044961 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039294 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044962 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197484
Printed all double excitations greater than 0.031624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6243 %
Double Excitation Contribution : 2.3757 %
||T1||/||T2|| : 6.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.697138 |
| 3 2 | 1 2 | 31 | | -0.697137 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036880 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036880 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036880 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution : 2.1550 %
||T1||/||T2|| : 6.7383
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 | | -0.697714 |
| 3 2 | 2 2 | 32 | | 0.697714 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.029772 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.029773 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.029773 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.029774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
*******************************************************************************
--------------------------
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 0.5953644275 16.2006901825
2 0.6193644924 16.8537651676
3 0.6231230076 16.9560395712
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.715476652667576
@@ 4 2 -459.691476587841862
@@ 4 3 -459.687718072552912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3486 %
Double Excitation Contribution (+/-): 0.1651 % / 0.4863 %
||T1||/||T2|| : 12.3499
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 | | 0.702116 |
| 3 2 | 1 2 | 31 | | 0.702116 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.017010 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.017010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2477 %
Double Excitation Contribution (+/-): 0.1655 % / 0.5868 %
||T1||/||T2|| : 11.4861
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 | | 0.703042 |
| 3 2 | 1 2 | 31 | | -0.703041 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021503 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4929 %
Double Excitation Contribution (+/-): 0.1183 % / 0.3889 %
||T1||/||T2|| : 14.0070
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 | | 0.699582 |
| 3 2 | 2 2 | 32 | | 0.699582 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004256 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004256 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005503 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005503 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005392 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.007413 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005114 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.013797 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003320 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.002872 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004415 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.003359 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.005159 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | 0.003449 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003655 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.006146 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.007089 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005114 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.013797 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003655 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.006146 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003320 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.007089 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005392 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.002872 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.007413 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004415 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.003359 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.005159 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.003449 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | 0.003278 |
| 1 1 3 2 | 4 5 2 1 | 83 55 | (-) 5483 | 0.004765 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003419 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004621 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003419 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.003930 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.003141 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.004313 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.003930 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.003022 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.003141 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | -0.002913 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.006443 |
| 1 1 3 2 | 4 13 2 2 | 83 84 | (-) 8383 | 0.003563 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004621 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | -0.002912 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.006215 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.006443 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | -0.003278 |
| 1 1 3 2 | 15 20 1 2 | 73 91 | (+) 9073 | 0.004791 |
| 1 1 3 2 | 18 20 1 2 | 76 91 | (-) 9076 | -0.003563 |
| 1 1 3 2 | 19 20 1 2 | 77 91 | (+) 9077 | 0.002983 |
| 1 1 3 2 | 18 20 2 2 | 97 91 | (-) 9097 | 0.004765 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.004723 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006330 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008154 |
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.003177 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.003855 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.003501 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005531 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005980 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005919 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003441 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004139 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003149 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006057 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005131 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.002862 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004281 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.002932 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004438 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003453 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.004034 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | (+) 14591 | -0.003162 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | (-) 14591 | -0.004472 |
| 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.002892 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007574 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004560 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003308 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003639 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005088 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004175 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002911 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003424 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.005395 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.009168 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003469 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003449 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004150 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.002929 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.004782 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005007 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006626 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003645 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004686 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003792 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006048 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003087 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003149 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003424 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.005395 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.004723 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006330 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008154 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.003177 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004175 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006057 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005131 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.002862 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004280 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.002932 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004438 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003452 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.004034 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | (+) 17491 | 0.003162 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | (-) 17491 | 0.004472 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005089 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.003855 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.003501 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005980 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.002928 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.004782 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005007 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006626 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003645 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004686 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003792 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006048 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004139 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.009168 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003469 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003449 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004150 |
| 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.002892 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005531 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007574 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002911 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004560 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003307 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003087 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005919 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003441 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.002848
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3108410802001913
Iter. 1: Coupled cluster CCSD energy : -460.3240342394256004
Iter. 2: Coupled cluster CCSD energy : -460.3280666039698303
Iter. 3: Coupled cluster CCSD energy : -460.3279948970600799
Iter. 4: Coupled cluster CCSD energy : -460.3279933959629489
Iter. 5: Coupled cluster CCSD energy : -460.3279960505184363
Iter. 6: Coupled cluster CCSD energy : -460.3279958596739334
Iter. 7: Coupled cluster CCSD energy : -460.3279960698734499
Iter. 8: Coupled cluster CCSD energy : -460.3279960643023969
CCSD energy converged to within 0.10D-07 is -460.327996064302
Final 2-norm of the CC vector function: 1.58188121D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.3108410802
Total CCSD energy: -460.3279960643
+--------------------------------------------+
! 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 0.5329651476 14.5027194019
2 0.6096148843 16.5884648367
3 0.6411693049 17.4471042983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.795030916700227
@@ 1 2 -459.718381180006759
@@ 1 3 -459.686826759437508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3033 %
Double Excitation Contribution : 4.6967 %
||T1||/||T2|| : 4.5046
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 | | 0.946688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066383 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.044735 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.051385 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.044735 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.051385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7898 %
Double Excitation Contribution : 3.2102 %
||T1||/||T2|| : 5.4910
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 | | -0.694302 |
| 3 3 | 1 2 | 136 | | 0.694302 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052447 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4265 %
Double Excitation Contribution : 4.5735 %
||T1||/||T2|| : 4.5678
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 | | 0.796176 |
| 2 2 | 2 2 | 117 | | -0.329068 |
| 3 3 | 2 2 | 137 | | -0.329068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.048005 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.043188 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.043188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
--------------------------
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 0.4869849668 13.2515350367
2 0.5646991369 15.3662451777
3 0.5775893381 15.7170053955
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.841011097480759
@@ 1 2 -459.763296927384488
@@ 1 3 -459.750406726170411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.2178 % / 0.8808 %
||T1||/||T2|| : 9.4881
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 | | 0.853709 |
| 1 1 | 2 5 | 86 | | -0.404063 |
| 1 1 | 4 5 | 88 | | 0.247933 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.021122 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.021122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3665 %
Double Excitation Contribution (+/-): 0.2365 % / 0.3970 %
||T1||/||T2|| : 12.5246
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 | | 0.688380 |
| 3 3 | 1 2 | 136 | | 0.688380 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1387 %
Double Excitation Contribution (+/-): 0.1702 % / 0.6912 %
||T1||/||T2|| : 10.7284
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 | | 0.349392 |
| 1 1 | 2 5 | 86 | | 0.430498 |
| 2 2 | 2 2 | 117 | | 0.557074 |
| 3 3 | 2 2 | 137 | | 0.557074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005760 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.007507 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.005992 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005980 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005412 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.007643 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006957 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.007113 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.003893 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004903 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006699 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003991 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.003940 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.010962 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006849 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010529 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004838 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007187 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004722 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004539 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005348 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006387 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016150 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005028 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005588 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004357 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008871 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.015121 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008782 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005285 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.008897 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.005356 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.007307 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005248 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009467 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.003798 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.005140 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006157 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005333 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004024 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004590 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004073 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006615 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004722 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004539 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005348 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006387 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016150 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005028 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005588 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004357 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008871 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.015121 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008782 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005285 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.008897 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.005356 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.007307 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005248 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009467 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.003798 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.005140 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006157 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005333 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004024 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004590 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004073 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006615 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010185 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006250 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006250 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005145 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.005859 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003778 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.005859 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003778 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010185 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004768 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004120 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004868 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004462 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009410 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014521 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.003737 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004660 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.004206 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005823 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004174 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005552 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.007555 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005400 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004357 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014521 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004073 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005823 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007555 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.005436 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.005632 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.005436 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.005632 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008427 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008427 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004768 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004120 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004868 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004462 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004357 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014521 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004073 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005823 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007555 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009410 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014521 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.003737 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004660 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.004206 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005823 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004174 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005552 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.007555 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005400 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.005436 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.005632 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.005436 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.005632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.003712
*******************************************************************************
--------------------------
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 0.3606957129 9.8150296273
2 0.4735186448 12.8850977754
3 0.5703207593 15.5192173029
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.967300351377617
@@ 2 2 -459.854477419459670
@@ 2 3 -459.757675305049872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1969 %
Double Excitation Contribution : 3.8031 %
||T1||/||T2|| : 5.0293
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 | | 0.947467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.069018 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050892 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.043197 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.039248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3636 %
Double Excitation Contribution : 3.6364 %
||T1||/||T2|| : 5.1478
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 | | 0.908162 |
| 1 2 | 3 2 | 74 | | 0.263823 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044769 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.060069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9048 %
Double Excitation Contribution : 4.0952 %
||T1||/||T2|| : 4.8393
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 | | -0.276056 |
| 1 2 | 3 2 | 74 | | 0.932526 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080346 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
*******************************************************************************
--------------------------
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 0.3422827537 9.3139875181
2 0.4400127898 11.9733570802
3 0.5562876639 15.1373573527
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.985713310650965
@@ 2 2 -459.887983274514511
@@ 2 3 -459.771708400437603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9723 %
Double Excitation Contribution (+/-): 0.2062 % / 0.8215 %
||T1||/||T2|| : 9.8134
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 | | 0.920635 |
| 1 2 | 2 2 | 73 | | -0.298192 |
| 1 2 | 4 2 | 75 | | 0.214658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031940 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.1649 % / 0.7143 %
||T1||/||T2|| : 10.6177
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 | | 0.310133 |
| 1 2 | 2 2 | 73 | | 0.868575 |
| 1 2 | 3 2 | 74 | | 0.335959 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9347 %
Double Excitation Contribution (+/-): 0.1997 % / 0.8656 %
||T1||/||T2|| : 9.6369
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 | | -0.339395 |
| 1 2 | 3 2 | 74 | | 0.924763 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.027784 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
*******************************************************************************
--------------------------
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 0.3606957129 9.8150296273
2 0.4735186448 12.8850977754
3 0.5703207593 15.5192173029
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.967300351377617
@@ 3 2 -459.854477419459670
@@ 3 3 -459.757675305049872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1969 %
Double Excitation Contribution : 3.8031 %
||T1||/||T2|| : 5.0293
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 | | 0.947467 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.043197 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.039248 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050892 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.069018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3636 %
Double Excitation Contribution : 3.6364 %
||T1||/||T2|| : 5.1478
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 | | 0.908162 |
| 1 3 | 3 2 | 82 | | 0.263823 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.060069 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9048 %
Double Excitation Contribution : 4.0952 %
||T1||/||T2|| : 4.8393
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 | | -0.276056 |
| 1 3 | 3 2 | 82 | | 0.932526 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050363 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
*******************************************************************************
--------------------------
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 0.3422827537 9.3139875181
2 0.4400127898 11.9733570802
3 0.5562876639 15.1373573527
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.985713310650965
@@ 3 2 -459.887983274514511
@@ 3 3 -459.771708400437603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9723 %
Double Excitation Contribution (+/-): 0.2062 % / 0.8215 %
||T1||/||T2|| : 9.8134
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 | | 0.920635 |
| 1 3 | 2 2 | 81 | | -0.298192 |
| 1 3 | 4 2 | 83 | | 0.214658 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024006 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.1649 % / 0.7143 %
||T1||/||T2|| : 10.6177
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 | | 0.310133 |
| 1 3 | 2 2 | 81 | | 0.868575 |
| 1 3 | 3 2 | 82 | | 0.335959 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9347 %
Double Excitation Contribution (+/-): 0.1997 % / 0.8656 %
||T1||/||T2|| : 9.6369
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 | | -0.339395 |
| 1 3 | 3 2 | 82 | | 0.924763 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025999 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.027784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
*******************************************************************************
--------------------------
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 0.6096148196 16.5884630772
2 0.6121755623 16.6581444286
3 0.6465890772 17.5945838055
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.718381244667626
@@ 4 2 -459.715820502042050
@@ 4 3 -459.681406987108289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
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 | | 0.692015 |
| 3 2 | 1 2 | 31 | | 0.692015 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057545 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047003 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057545 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3217 %
Double Excitation Contribution : 3.6783 %
||T1||/||T2|| : 5.1173
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 | | 0.692371 |
| 3 2 | 1 2 | 31 | | -0.692371 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044482 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044482 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044482 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4714 %
Double Excitation Contribution : 3.5286 %
||T1||/||T2|| : 5.2288
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 | | -0.692649 |
| 3 2 | 2 2 | 32 | | 0.692649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009594 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009594 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010566 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010566 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008985 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008985 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008970 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.018696 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.011788 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.037404 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.011510 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009498 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.037404 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009498 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.012626 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.019901 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | 4183 | 0.019324 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.019901 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019324 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.037404 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.019901 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009498 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019324 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008970 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.018696 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.012626 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.011789 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.037404 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.019901 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.011510 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009498 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | 9042 | 0.019324 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.008338 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012325 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009877 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.007867 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007700 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015705 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.008338 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.008338 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012325 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012325 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.009877 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009877 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.007867 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.007867 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.008338 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012325 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.009877 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.007867 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007700 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015705 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007700 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007700 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015705 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015705 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.025134 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.013464 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.025134 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.008400 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.008577 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017424 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011796 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.007895 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011994 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.015174 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012334 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015537 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.015174 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.009877 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | 14591 | 0.012334 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.020425 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009763 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017424 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008124 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.025134 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.015174 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012334 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.010178 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.016627 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.025354 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.008577 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.014865 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017424 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010966 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.011582 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.015764 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010177 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.014407 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017424 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015537 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.010178 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.016627 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.013464 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.025134 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.015174 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.009877 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | 17491 | 0.012334 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.008400 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.008577 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017424 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.011582 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.015764 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010177 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.014407 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017424 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011994 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.025354 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.008577 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.014865 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017424 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010966 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.020425 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009763 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011796 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.007895 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017424 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.007514
*******************************************************************************
--------------------------
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 0.5920477072 16.1104376313
2 0.6132284458 16.6867948471
3 0.6187010681 16.8357124752
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.735948357101563
@@ 4 2 -459.714767618502265
@@ 4 3 -459.709294996202232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.1581 % / 0.7373 %
||T1||/||T2|| : 10.5201
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 | | 0.701239 |
| 3 2 | 1 2 | 31 | | 0.701239 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020728 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8821 %
Double Excitation Contribution (+/-): 0.1679 % / 0.9500 %
||T1||/||T2|| : 9.4050
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 | | 0.701640 |
| 3 2 | 1 2 | 31 | | -0.701640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027343 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2435 %
Double Excitation Contribution (+/-): 0.1190 % / 0.6376 %
||T1||/||T2|| : 11.4536
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 | | 0.698991 |
| 3 2 | 2 2 | 32 | | 0.698991 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.018885 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.018885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017396
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3279960643023969
Iter. 1: Coupled cluster CC3 energy : -460.3358183592492310
Iter. 2: Coupled cluster CC3 energy : -460.3361772887693064
Iter. 3: Coupled cluster CC3 energy : -460.3362775230727379
Iter. 4: Coupled cluster CC3 energy : -460.3362804974131564
Iter. 5: Coupled cluster CC3 energy : -460.3362792435465281
Iter. 6: Coupled cluster CC3 energy : -460.3362793279753191
Iter. 7: Coupled cluster CC3 energy : -460.3362793591337550
Iter. 8: Coupled cluster CC3 energy : -460.3362793488051921
Iter. 9: Coupled cluster CC3 energy : -460.3362793482236839
CC3 energy converged to within 0.10D-07 is -460.336279348224
Final 2-norm of the CC vector function: 6.77355413D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.3279960643
Total CC3 energy: -460.3362793482
+--------------------------------------------+
! 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= 0.641169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5305929989 14.4381699529
2 0.6076782235 16.5357656155
3 0.6396948631 17.4069826983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.805686349297503
@@ 1 2 -459.728601124731597
@@ 1 3 -459.696584485075959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2196 %
Double Excitation Contribution : 5.7804 %
||T1||/||T2|| : 4.0373
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 | | 0.941569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.074025 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048747 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060734 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048747 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2563 %
Double Excitation Contribution : 3.7437 %
||T1||/||T2|| : 5.0707
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 | | -0.692388 |
| 3 3 | 1 2 | 136 | | 0.692388 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056809 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5933 %
Double Excitation Contribution : 5.4067 %
||T1||/||T2|| : 4.1828
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 | | 0.792288 |
| 2 2 | 2 2 | 117 | | -0.323952 |
| 3 3 | 2 2 | 137 | | -0.323952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.051471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046505
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= 0.639695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530593 14.438181
2 0.607679 16.535793
3 0.639696 17.407014
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.696583351426852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2196 %
Double Excitation Contribution : 5.7804 %
||T1||/||T2|| : 4.0373
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 | | 0.941570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.074025 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048747 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060734 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048747 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2563 %
Double Excitation Contribution : 3.7437 %
||T1||/||T2|| : 5.0707
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 | | -0.692388 |
| 3 3 | 1 2 | 136 | | 0.692388 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056809 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5933 %
Double Excitation Contribution : 5.4067 %
||T1||/||T2|| : 4.1828
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 | | 0.792288 |
| 2 2 | 2 2 | 117 | | -0.323952 |
| 3 3 | 2 2 | 137 | | -0.323952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.051471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046505
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= 0.607679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530628 14.439135
2 0.607719 16.536863
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.728560805743427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2341 %
Double Excitation Contribution : 5.7659 %
||T1||/||T2|| : 4.0427
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 | | 0.941654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073923 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048698 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060585 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048698 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution : 3.7368 %
||T1||/||T2|| : 5.0755
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 | | -0.692412 |
| 3 3 | 1 2 | 136 | | 0.692412 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056744 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530709 14.441329
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.805570267275243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2684 %
Double Excitation Contribution : 5.7316 %
||T1||/||T2|| : 4.0555
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 | | 0.941839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073702 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048598 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060276 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048598 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047882
--------------------------
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= 0.577589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4859309976 13.2228550745
2 0.5640424850 15.3483767700
3 0.5769986338 15.7009315128
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.850348350649597
@@ 1 2 -459.772236863225771
@@ 1 3 -459.759280714428371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6782 %
Double Excitation Contribution (+/-): 0.2635 % / 1.0584 %
||T1||/||T2|| : 8.6401
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 | | 0.854677 |
| 1 1 | 2 5 | 86 | | -0.400369 |
| 1 1 | 4 5 | 88 | | 0.246894 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024626 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.2785 % / 0.4452 %
||T1||/||T2|| : 11.7125
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 | | 0.688271 |
| 3 3 | 1 2 | 136 | | 0.688271 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9904 %
Double Excitation Contribution (+/-): 0.1983 % / 0.8113 %
||T1||/||T2|| : 9.9020
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 | | 0.351842 |
| 1 1 | 2 5 | 86 | | 0.450495 |
| 1 1 | 3 5 | 87 | | 0.203844 |
| 2 2 | 2 2 | 117 | | 0.546116 |
| 3 3 | 2 2 | 137 | | 0.546116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006523 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008457 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006548 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006587 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005648 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.008774 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007843 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004040 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.007961 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004206 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.005224 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.007423 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004341 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005325 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.012615 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007844 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011928 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005549 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007689 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005107 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005085 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005345 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.007133 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017839 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005553 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005939 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004527 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010819 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017902 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010423 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005615 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010455 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.006097 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.008340 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005719 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009930 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.004154 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.005188 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007036 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005607 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004298 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004696 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004592 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007054 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005107 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005085 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005345 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.007133 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017839 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005553 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005939 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004527 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010819 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017902 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010423 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005615 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010455 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.006097 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.008340 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005719 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009930 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.004154 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.005188 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007036 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005607 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004298 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004696 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004592 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007054 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010746 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006819 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006819 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005652 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006193 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006193 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010746 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004861 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004145 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005124 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004551 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.010204 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.015124 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004089 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005421 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.004795 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.006014 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004338 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005624 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.007492 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005686 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004527 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.015124 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004592 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.006014 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007492 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004024 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.006537 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006756 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.006537 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006756 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008451 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008451 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004861 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004145 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005124 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004551 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004527 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.015124 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004592 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.006014 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007492 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.010204 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.015124 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004089 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005421 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.004795 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.006014 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004338 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005624 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.007492 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005686 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.006537 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006756 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004024 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.006537 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.004019
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= 0.576999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485931 13.222845
2 0.564043 15.348378
3 0.576999 15.700931
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.759280730538421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6782 %
Double Excitation Contribution (+/-): 0.2635 % / 1.0584 %
||T1||/||T2|| : 8.6401
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 | | 0.854678 |
| 1 1 | 2 5 | 86 | | -0.400367 |
| 1 1 | 4 5 | 88 | | 0.246894 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024627 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.2785 % / 0.4452 %
||T1||/||T2|| : 11.7125
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 | | 0.688271 |
| 3 3 | 1 2 | 136 | | 0.688271 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9904 %
Double Excitation Contribution (+/-): 0.1983 % / 0.8113 %
||T1||/||T2|| : 9.9020
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 | | 0.351840 |
| 1 1 | 2 5 | 86 | | 0.450496 |
| 1 1 | 3 5 | 87 | | 0.203845 |
| 2 2 | 2 2 | 117 | | 0.546117 |
| 3 3 | 2 2 | 137 | | 0.546117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006523 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008457 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006548 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006587 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005648 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.008774 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007843 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004040 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.007961 |
| 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004206 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.005224 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.007423 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004341 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005325 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.012615 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007844 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011928 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005549 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007689 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005107 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005085 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005345 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.007133 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017840 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005553 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005939 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004527 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010819 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017902 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010422 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005615 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010455 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.006097 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.008340 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005719 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009930 |
| 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.004154 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.005188 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007036 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005607 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004298 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004696 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004592 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007054 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005107 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005085 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005345 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.007133 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017840 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005553 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005939 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004527 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010819 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017902 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010422 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005615 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010455 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.006097 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.008340 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005719 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009930 |
| 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.004154 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.005188 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007036 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005607 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004298 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004696 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004592 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007054 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010746 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006819 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006819 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005652 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006193 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006193 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010746 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004861 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004145 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005124 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004551 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.010204 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.015124 |
| 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004089 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005421 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.004795 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.006014 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004338 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005624 |
| 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.007492 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005686 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004527 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.015124 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004592 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.006014 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007492 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004024 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.006537 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006756 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.006537 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006756 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008451 |
| 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008451 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004861 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004145 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005124 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004551 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004527 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.015124 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004592 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.006014 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007492 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.010204 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.015124 |
| 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004089 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005421 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.004795 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.006014 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004338 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005624 |
| 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.007492 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005686 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.006537 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006756 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004024 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.006537 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.004019
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= 0.564043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485922 13.222621
2 0.564044 15.348416
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.772235426376596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6782 %
Double Excitation Contribution (+/-): 0.2635 % / 1.0584 %
||T1||/||T2|| : 8.6401
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 | | 0.854678 |
| 1 1 | 2 5 | 86 | | -0.400368 |
| 1 1 | 4 5 | 88 | | 0.246895 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024626 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.2785 % / 0.4452 %
||T1||/||T2|| : 11.7126
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 | | 0.688272 |
| 3 3 | 1 2 | 136 | | 0.688272 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485995 13.224603
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.850284107912842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6854 %
Double Excitation Contribution (+/-): 0.2618 % / 1.0527 %
||T1||/||T2|| : 8.6643
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 | | 0.854757 |
| 1 1 | 2 5 | 86 | | -0.400317 |
| 1 1 | 4 5 | 88 | | 0.246883 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024492 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022931
*******************************************************************************
--------------------------
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= 0.570321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585477001 9.7565792248
2 0.4719857694 12.8433861134
3 0.5680619725 15.4577525891
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.977731648131112
@@ 2 2 -459.864293578800527
@@ 2 3 -459.768217375711458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4865 %
Double Excitation Contribution : 4.5135 %
||T1||/||T2|| : 4.5995
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 | | 0.943526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.077362 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059671 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046857 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | | 0.906341 |
| 1 2 | 3 2 | 74 | | 0.262918 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.048307 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2023 %
Double Excitation Contribution : 4.7977 %
||T1||/||T2|| : 4.4546
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 | | -0.275766 |
| 1 2 | 3 2 | 74 | | 0.928875 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087756 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.056963 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
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= 0.568062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358549 9.756610
2 0.471988 12.843436
3 0.568064 15.457794
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.768215840569894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4865 %
Double Excitation Contribution : 4.5135 %
||T1||/||T2|| : 4.5995
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 | | 0.943528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.077362 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059671 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046857 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | | 0.906343 |
| 1 2 | 3 2 | 74 | | 0.262916 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.048307 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2023 %
Double Excitation Contribution : 4.7977 %
||T1||/||T2|| : 4.4546
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 | | -0.275762 |
| 1 2 | 3 2 | 74 | | 0.928876 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087756 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.056963 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
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= 0.471988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358650 9.759360
2 0.472092 12.846273
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= 0.472092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358650 9.759358
2 0.472092 12.846271
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.864187576706172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5136 %
Double Excitation Contribution : 4.4864 %
||T1||/||T2|| : 4.6140
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 | | 0.943711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.076998 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059285 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046736 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8736 %
Double Excitation Contribution : 4.1264 %
||T1||/||T2|| : 4.8202
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 | | 0.906452 |
| 1 2 | 3 2 | 74 | | 0.262916 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.048210 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040627
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358765 9.762487
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358765 9.762485
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 -459.977514614650090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5422 %
Double Excitation Contribution : 4.4578 %
||T1||/||T2|| : 4.6296
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 | | 0.943891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.076614 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.058876 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046608 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
*******************************************************************************
--------------------------
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= 0.556288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408213814 9.2742215551
2 0.4391433517 11.9496984674
3 0.5546011314 15.0914644685
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.995457966864819
@@ 2 2 -459.897135996484280
@@ 2 3 -459.781678216871626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.2532 % / 0.9727 %
||T1||/||T2|| : 8.9763
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 | | 0.920390 |
| 1 2 | 2 2 | 73 | | -0.296221 |
| 1 2 | 4 2 | 75 | | 0.214318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036046 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023233 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8218 %
||T1||/||T2|| : 9.8562
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 | | 0.306122 |
| 1 2 | 2 2 | 73 | | 0.869991 |
| 1 2 | 3 2 | 74 | | 0.334154 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7319 %
Double Excitation Contribution (+/-): 0.2429 % / 1.0251 %
||T1||/||T2|| : 8.8239
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 | | -0.338819 |
| 1 2 | 3 2 | 74 | | 0.923970 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030557 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022522
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= 0.554601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340821 9.274200
2 0.439143 11.949696
3 0.554601 15.091452
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.781678661788533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.2532 % / 0.9727 %
||T1||/||T2|| : 8.9763
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 | | 0.920393 |
| 1 2 | 2 2 | 73 | | -0.296212 |
| 1 2 | 4 2 | 75 | | 0.214317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036046 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023233 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8218 %
||T1||/||T2|| : 9.8562
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 | | 0.306111 |
| 1 2 | 2 2 | 73 | | 0.869994 |
| 1 2 | 3 2 | 74 | | 0.334153 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7319 %
Double Excitation Contribution (+/-): 0.2429 % / 1.0251 %
||T1||/||T2|| : 8.8239
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 | | -0.338817 |
| 1 2 | 3 2 | 74 | | 0.923971 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030557 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022522
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= 0.439143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340922 9.276962
2 0.439239 11.952294
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.897040599689035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7829 %
Double Excitation Contribution (+/-): 0.2510 % / 0.9660 %
||T1||/||T2|| : 9.0092
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 | | 0.920496 |
| 1 2 | 2 2 | 73 | | -0.296086 |
| 1 2 | 4 2 | 75 | | 0.214270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035840 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023035 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.027905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9871 %
Double Excitation Contribution (+/-): 0.1957 % / 0.8173 %
||T1||/||T2|| : 9.8855
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 | | 0.306050 |
| 1 2 | 2 2 | 73 | | 0.870044 |
| 1 2 | 3 2 | 74 | | 0.334162 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020129
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341006 9.279246
Converged root to diff. -0.000084 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.995273330662940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.2494 % / 0.9609 %
||T1||/||T2|| : 9.0349
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 | | 0.920567 |
| 1 2 | 2 2 | 73 | | -0.296000 |
| 1 2 | 4 2 | 75 | | 0.214250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035682 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.022882 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.027747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
*******************************************************************************
--------------------------
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= 0.570321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585477001 9.7565792248
2 0.4719857694 12.8433861134
3 0.5680619725 15.4577525891
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.977731648131055
@@ 3 2 -459.864293578800527
@@ 3 3 -459.768217375711458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4865 %
Double Excitation Contribution : 4.5135 %
||T1||/||T2|| : 4.5995
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 | | 0.943526 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046857 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044839 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059671 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.077362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | | 0.906341 |
| 1 3 | 3 2 | 82 | | 0.262918 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066255 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.048307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2023 %
Double Excitation Contribution : 4.7977 %
||T1||/||T2|| : 4.4546
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 | | -0.275766 |
| 1 3 | 3 2 | 82 | | 0.928875 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044114 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.056963 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
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= 0.568062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358549 9.756610
2 0.471988 12.843436
3 0.568064 15.457794
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.768215840569837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4865 %
Double Excitation Contribution : 4.5135 %
||T1||/||T2|| : 4.5995
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 | | 0.943528 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046857 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044839 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059671 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.077362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8562 %
Double Excitation Contribution : 4.1438 %
||T1||/||T2|| : 4.8096
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 | | 0.906343 |
| 1 3 | 3 2 | 82 | | 0.262916 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066255 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.048307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2023 %
Double Excitation Contribution : 4.7977 %
||T1||/||T2|| : 4.4546
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 | | -0.275762 |
| 1 3 | 3 2 | 82 | | 0.928876 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044114 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.056963 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195143
Printed all double excitations greater than 0.043807
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= 0.471988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358650 9.759360
2 0.472092 12.846273
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= 0.472092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358650 9.759358
2 0.472092 12.846271
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.864187576706172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5136 %
Double Excitation Contribution : 4.4864 %
||T1||/||T2|| : 4.6140
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 | | 0.943711 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046736 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044626 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059285 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.076998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8736 %
Double Excitation Contribution : 4.1264 %
||T1||/||T2|| : 4.8202
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 | | 0.906452 |
| 1 3 | 3 2 | 82 | | 0.262916 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066030 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.048210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040627
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358765 9.762487
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358765 9.762485
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 -459.977514614650090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5422 %
Double Excitation Contribution : 4.4578 %
||T1||/||T2|| : 4.6296
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 | | 0.943891 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046608 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044400 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.058876 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.076614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
*******************************************************************************
--------------------------
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= 0.556288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408213814 9.2742215551
2 0.4391433517 11.9496984674
3 0.5546011314 15.0914644685
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.995457966864819
@@ 3 2 -459.897135996484280
@@ 3 3 -459.781678216871626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.2532 % / 0.9727 %
||T1||/||T2|| : 8.9763
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 | | 0.920390 |
| 1 3 | 2 2 | 81 | | -0.296221 |
| 1 3 | 4 2 | 83 | | 0.214318 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028112 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036046 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8218 %
||T1||/||T2|| : 9.8562
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 | | 0.306122 |
| 1 3 | 2 2 | 81 | | 0.869991 |
| 1 3 | 3 2 | 82 | | 0.334154 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7319 %
Double Excitation Contribution (+/-): 0.2429 % / 1.0251 %
||T1||/||T2|| : 8.8239
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 | | -0.338819 |
| 1 3 | 3 2 | 82 | | 0.923970 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029343 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022522
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= 0.554601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340821 9.274200
2 0.439143 11.949696
3 0.554601 15.091452
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.781678661788533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7741 %
Double Excitation Contribution (+/-): 0.2532 % / 0.9727 %
||T1||/||T2|| : 8.9763
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 | | 0.920393 |
| 1 3 | 2 2 | 81 | | -0.296212 |
| 1 3 | 4 2 | 83 | | 0.214317 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028112 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036046 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8218 %
||T1||/||T2|| : 9.8562
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 | | 0.306111 |
| 1 3 | 2 2 | 81 | | 0.869994 |
| 1 3 | 3 2 | 82 | | 0.334153 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7319 %
Double Excitation Contribution (+/-): 0.2429 % / 1.0251 %
||T1||/||T2|| : 8.8239
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 | | -0.338817 |
| 1 3 | 3 2 | 82 | | 0.923971 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029344 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022522
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= 0.439143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340922 9.276962
2 0.439239 11.952294
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.897040599689035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7829 %
Double Excitation Contribution (+/-): 0.2510 % / 0.9660 %
||T1||/||T2|| : 9.0092
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 | | 0.920496 |
| 1 3 | 2 2 | 81 | | -0.296086 |
| 1 3 | 4 2 | 83 | | 0.214270 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.027905 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035840 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9871 %
Double Excitation Contribution (+/-): 0.1957 % / 0.8173 %
||T1||/||T2|| : 9.8855
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 | | 0.306050 |
| 1 3 | 2 2 | 81 | | 0.870044 |
| 1 3 | 3 2 | 82 | | 0.334162 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020129
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341006 9.279246
Converged root to diff. -0.000084 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.995273330662940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.2494 % / 0.9609 %
||T1||/||T2|| : 9.0349
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 | | 0.920567 |
| 1 3 | 2 2 | 81 | | -0.296000 |
| 1 3 | 4 2 | 83 | | 0.214250 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.027747 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035682 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.022882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
*******************************************************************************
--------------------------
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= 0.646589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6076719905 16.5355960074
2 0.6103702380 16.6090190556
3 0.6459759554 17.5778999124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.728607357712406
@@ 4 2 -459.725909110257589
@@ 4 3 -459.690303392837791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5163 %
Double Excitation Contribution : 4.4837 %
||T1||/||T2|| : 4.6155
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 | | 0.689721 |
| 3 2 | 1 2 | 31 | | 0.689721 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061054 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052142 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061054 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7178 %
Double Excitation Contribution : 4.2822 %
||T1||/||T2|| : 4.7278
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 | | 0.690206 |
| 3 2 | 1 2 | 31 | | -0.690206 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049670 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049670 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049670 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1157 %
Double Excitation Contribution : 3.8843 %
||T1||/||T2|| : 4.9744
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 | | -0.691408 |
| 3 2 | 2 2 | 32 | | 0.691408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009595 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009595 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010813 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010813 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009124 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009124 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.009606 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020138 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.012432 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039296 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.011841 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009694 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039296 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009694 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.013790 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.021286 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | 4183 | 0.019606 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021286 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019606 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039296 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021286 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009694 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019606 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.009606 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020138 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.013790 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.012432 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039296 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.021286 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.011841 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009694 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | 9042 | 0.019606 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.009875 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013746 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.010803 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008841 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.008168 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016267 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.009875 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.009875 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013746 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013746 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.010803 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.010803 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008841 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008841 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.009875 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013746 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.010803 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008841 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.008168 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016267 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.008168 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.008168 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016267 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016267 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026515 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014267 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026515 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.009674 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.009847 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017524 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012605 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.007950 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012222 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.016331 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012461 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015996 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.016331 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010430 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | 14591 | 0.012461 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021904 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009957 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017524 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008307 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026515 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.016331 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012461 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.011017 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.017951 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.027278 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.009847 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.015933 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017524 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.011092 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.012667 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.016926 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010875 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015345 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017524 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015996 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.011017 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.017951 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014267 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026515 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.016331 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010430 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | 17491 | 0.012461 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.009674 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.009847 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017524 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.012667 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.016926 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010875 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015345 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017524 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012222 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.027278 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.009847 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.015933 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017524 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.011092 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021904 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009957 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012605 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.007950 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017524 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.007883
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= 0.645976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607673 16.535611
2 0.610371 16.609031
3 0.645976 17.577913
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 -459.690302896485946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5163 %
Double Excitation Contribution : 4.4837 %
||T1||/||T2|| : 4.6155
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 | | 0.689721 |
| 3 2 | 1 2 | 31 | | 0.689721 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061054 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052142 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061054 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7178 %
Double Excitation Contribution : 4.2822 %
||T1||/||T2|| : 4.7278
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 | | 0.690206 |
| 3 2 | 1 2 | 31 | | -0.690206 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049670 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049670 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049670 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1157 %
Double Excitation Contribution : 3.8843 %
||T1||/||T2|| : 4.9744
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 | | -0.691408 |
| 3 2 | 2 2 | 32 | | 0.691408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009595 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009595 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010813 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010813 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009124 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009124 |
| 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.009606 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020138 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.012432 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039296 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.011841 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009694 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039296 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009694 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.013790 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.021286 |
| 1 2 3 1 | 4 2 2 5 | 83 42 | 4183 | 0.019606 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021286 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019606 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039296 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021286 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009694 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019606 |
| 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.009606 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020138 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.013790 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.012432 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039296 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.021286 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.011841 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009694 |
| 3 1 1 2 | 2 20 5 2 | 42 91 | 9042 | 0.019606 |
| 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.009875 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013746 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.010803 |
| 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008841 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.008168 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016267 |
| 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.009875 |
| 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.009875 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013746 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013746 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.010803 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.010803 |
| 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008841 |
| 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008841 |
| 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.009875 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013746 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.010803 |
| 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008841 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.008168 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016267 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.008168 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.008168 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016267 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016267 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026515 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014267 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026515 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.009674 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.009847 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017524 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012605 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.007950 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012222 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.016331 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012461 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015996 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.016331 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010430 |
| 3 1 2 1 | 1 14 2 4 | 31 77 | 14591 | 0.012461 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021904 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009957 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017524 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008307 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026515 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.016331 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012461 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.011017 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.017951 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.027278 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.009847 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.015933 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017524 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.011092 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.012667 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.016926 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010875 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015345 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017524 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015996 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.011017 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.017951 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014267 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026515 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.016331 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010430 |
| 2 2 3 2 | 1 10 2 2 | 51 125 | 17491 | 0.012461 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.009674 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.009847 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017524 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.012667 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.016926 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010875 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015345 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017524 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012222 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.027278 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.009847 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.015933 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017524 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.011092 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021904 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009957 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012605 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.007950 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017524 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.007883
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= 0.610371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607715 16.536757
2 0.610407 16.610013
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.725872576867403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5252 %
Double Excitation Contribution : 4.4748 %
||T1||/||T2|| : 4.6203
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 | | 0.689753 |
| 3 2 | 1 2 | 31 | | 0.689753 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060997 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052065 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060997 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7247 %
Double Excitation Contribution : 4.2753 %
||T1||/||T2|| : 4.7318
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 | | 0.690231 |
| 3 2 | 1 2 | 31 | | -0.690231 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049611 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049611 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049611 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.041354
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607717 16.536820
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.728562369890142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5252 %
Double Excitation Contribution : 4.4748 %
||T1||/||T2|| : 4.6203
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 | | 0.689753 |
| 3 2 | 1 2 | 31 | | 0.689753 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060997 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052065 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060997 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042307
*******************************************************************************
--------------------------
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= 0.618701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5905844204 16.0706195708
2 0.6117449434 16.6464266941
3 0.6185986622 16.8329258686
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.745694927865259
@@ 4 2 -459.724534404795861
@@ 4 3 -459.717680686033759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8616 %
||T1||/||T2|| : 9.7314
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 | | 0.700725 |
| 3 2 | 1 2 | 31 | | 0.700725 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6781 %
Double Excitation Contribution (+/-): 0.2040 % / 1.1179 %
||T1||/||T2|| : 8.6400
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 | | 0.700910 |
| 3 2 | 1 2 | 31 | | -0.700910 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029265 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
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 : 99.1591 %
Double Excitation Contribution (+/-): 0.1349 % / 0.7060 %
||T1||/||T2|| : 10.8590
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 | | 0.698761 |
| 3 2 | 2 2 | 32 | | 0.698761 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019863 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018340
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= 0.618599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590584 16.070620
2 0.611745 16.646427
3 0.618599 16.832927
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.717680651317323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8616 %
||T1||/||T2|| : 9.7314
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 | | 0.700725 |
| 3 2 | 1 2 | 31 | | 0.700725 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6781 %
Double Excitation Contribution (+/-): 0.2040 % / 1.1179 %
||T1||/||T2|| : 8.6400
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 | | 0.700910 |
| 3 2 | 1 2 | 31 | | -0.700910 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029265 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
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 : 99.1591 %
Double Excitation Contribution (+/-): 0.1349 % / 0.7060 %
||T1||/||T2|| : 10.8590
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 | | 0.698761 |
| 3 2 | 2 2 | 32 | | 0.698761 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019863 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018340
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= 0.611745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590585 16.070631
2 0.611745 16.646426
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.724534429458913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8616 %
||T1||/||T2|| : 9.7314
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 | | 0.700725 |
| 3 2 | 1 2 | 31 | | 0.700725 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6781 %
Double Excitation Contribution (+/-): 0.2040 % / 1.1179 %
||T1||/||T2|| : 8.6400
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 | | 0.700910 |
| 3 2 | 1 2 | 31 | | -0.700910 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029265 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590586 16.070668
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.745693132657379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8616 %
||T1||/||T2|| : 9.7314
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 | | 0.700725 |
| 3 2 | 1 2 | 31 | | 0.700725 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0646794143
Total MP2 energy: -460.3100706930
Total CC2 energy: -460.3108410802
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5376074 | 14.62904 | 117991.177 | 96.69 |
| ^1A1 | 2 | 0.6147236 | 16.72748 | 134916.233 | 97.92 |
| ^1A1 | 3 | 0.6487184 | 17.65253 | 142377.241 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4913610 | 13.37061 | 107841.283 | 99.20 |
| ^3A1 | 2 | 0.5663919 | 15.41231 | 124308.647 | 99.53 |
| ^3A1 | 3 | 0.5814810 | 15.82290 | 127620.323 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3628157 | 9.87272 | 79628.832 | 97.10 |
| ^1B1 | 2 | 0.4777863 | 13.00123 | 104861.962 | 97.50 |
| ^1B1 | 3 | 0.5753900 | 15.65716 | 126283.499 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3441516 | 9.36484 | 75532.554 | 99.16 |
| ^3B1 | 2 | 0.4428544 | 12.05068 | 97195.310 | 99.33 |
| ^3B1 | 3 | 0.5602194 | 15.24435 | 122953.949 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3628157 | 9.87272 | 79628.832 | 97.10 |
| ^1B2 | 2 | 0.4777863 | 13.00123 | 104861.962 | 97.50 |
| ^1B2 | 3 | 0.5753900 | 15.65716 | 126283.499 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3441516 | 9.36484 | 75532.554 | 99.16 |
| ^3B2 | 2 | 0.4428544 | 12.05068 | 97195.310 | 99.33 |
| ^3B2 | 3 | 0.5602194 | 15.24435 | 122953.949 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6147237 | 16.72748 | 134916.249 | 97.50 |
| ^1A2 | 2 | 0.6176330 | 16.80665 | 135554.764 | 97.62 |
| ^1A2 | 3 | 0.6540142 | 17.79663 | 143539.523 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5953644 | 16.20069 | 130667.387 | 99.35 |
| ^3A2 | 2 | 0.6193645 | 16.85377 | 135934.792 | 99.25 |
| ^3A2 | 3 | 0.6231230 | 16.95604 | 136759.691 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7732337142
2 ^1A1 -459.6961174847
3 ^1A1 -459.6621226320
1 ^3A1 -459.8194800377
2 ^3A1 -459.7444492061
3 ^3A1 -459.7293600965
1 ^1B1 -459.9480254225
2 ^1B1 -459.8330548220
3 ^1B1 -459.7354511170
1 ^3B1 -459.9666894376
2 ^3B1 -459.8679866602
3 ^3B1 -459.7506216642
1 ^1B2 -459.9480254225
2 ^1B2 -459.8330548220
3 ^1B2 -459.7354511170
1 ^3B2 -459.9666894376
2 ^3B2 -459.8679866602
3 ^3B2 -459.7506216642
1 ^1A2 -459.6961174134
2 ^1A2 -459.6932081249
3 ^1A2 -459.6568268865
1 ^3A2 -459.7154766527
2 ^3A2 -459.6914765878
3 ^3A2 -459.6877180726
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.3108410802
Total CCSD energy: -460.3279960643
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5329651 | 14.50272 | 116972.328 | 95.30 |
| ^1A1 | 2 | 0.6096149 | 16.58846 | 133795.001 | 96.79 |
| ^1A1 | 3 | 0.6411693 | 17.44710 | 140720.396 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4869850 | 13.25154 | 106880.845 | 98.90 |
| ^3A1 | 2 | 0.5646991 | 15.36625 | 123937.134 | 99.37 |
| ^3A1 | 3 | 0.5775893 | 15.71701 | 126766.206 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3606957 | 9.81503 | 79163.558 | 96.20 |
| ^1B1 | 2 | 0.4735186 | 12.88510 | 103925.329 | 96.36 |
| ^1B1 | 3 | 0.5703208 | 15.51922 | 125170.937 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3422828 | 9.31399 | 75122.380 | 98.97 |
| ^3B1 | 2 | 0.4400128 | 11.97336 | 96571.644 | 99.12 |
| ^3B1 | 3 | 0.5562877 | 15.13736 | 122091.029 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3606957 | 9.81503 | 79163.558 | 96.20 |
| ^1B2 | 2 | 0.4735186 | 12.88510 | 103925.329 | 96.36 |
| ^1B2 | 3 | 0.5703208 | 15.51922 | 125170.937 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3422828 | 9.31399 | 75122.380 | 98.97 |
| ^3B2 | 2 | 0.4400128 | 11.97336 | 96571.644 | 99.12 |
| ^3B2 | 3 | 0.5562877 | 15.13736 | 122091.029 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6096148 | 16.58846 | 133794.987 | 96.15 |
| ^1A2 | 2 | 0.6121756 | 16.65814 | 134357.005 | 96.32 |
| ^1A2 | 3 | 0.6465891 | 17.59458 | 141909.898 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5920477 | 16.11044 | 129939.451 | 99.10 |
| ^3A2 | 2 | 0.6132284 | 16.68679 | 134588.086 | 98.88 |
| ^3A2 | 3 | 0.6187011 | 16.83571 | 135789.188 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7950309167
2 ^1A1 -459.7183811800
3 ^1A1 -459.6868267594
1 ^3A1 -459.8410110975
2 ^3A1 -459.7632969274
3 ^3A1 -459.7504067262
1 ^1B1 -459.9673003514
2 ^1B1 -459.8544774195
3 ^1B1 -459.7576753050
1 ^3B1 -459.9857133107
2 ^3B1 -459.8879832745
3 ^3B1 -459.7717084004
1 ^1B2 -459.9673003514
2 ^1B2 -459.8544774195
3 ^1B2 -459.7576753050
1 ^3B2 -459.9857133107
2 ^3B2 -459.8879832745
3 ^3B2 -459.7717084004
1 ^1A2 -459.7183812447
2 ^1A2 -459.7158205020
3 ^1A2 -459.6814069871
1 ^3A2 -459.7359483571
2 ^3A2 -459.7147676185
3 ^3A2 -459.7092949962
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.3279960643
Total CC3 energy: -460.3362793482
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5307091 | 14.44133 | 116477.179 | 94.27 |
| ^1A1 | 2 | 0.6077185 | 16.53686 | 133378.802 | 96.26 |
| ^1A1 | 3 | 0.6396960 | 17.40701 | 140397.042 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4859952 | 13.22460 | 106663.625 | 98.69 |
| ^3A1 | 2 | 0.5640439 | 15.34842 | 123793.331 | 99.28 |
| ^3A1 | 3 | 0.5769986 | 15.70093 | 126636.558 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3587647 | 9.76249 | 78739.757 | 95.54 |
| ^1B1 | 2 | 0.4720918 | 12.84627 | 103612.167 | 95.87 |
| ^1B1 | 3 | 0.5680635 | 15.45779 | 124675.528 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3410060 | 9.27925 | 74842.169 | 98.79 |
| ^3B1 | 2 | 0.4392387 | 11.95229 | 96401.762 | 98.99 |
| ^3B1 | 3 | 0.5546007 | 15.09145 | 121720.780 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3587647 | 9.76249 | 78739.757 | 95.54 |
| ^1B2 | 2 | 0.4720918 | 12.84627 | 103612.167 | 95.87 |
| ^1B2 | 3 | 0.5680635 | 15.45779 | 124675.528 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3410060 | 9.27925 | 74842.169 | 98.79 |
| ^3B2 | 2 | 0.4392387 | 11.95229 | 96401.762 | 98.99 |
| ^3B2 | 3 | 0.5546007 | 15.09145 | 121720.780 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6077170 | 16.53682 | 133378.459 | 95.53 |
| ^1A2 | 2 | 0.6104068 | 16.61001 | 133968.800 | 95.72 |
| ^1A2 | 3 | 0.6459765 | 17.57791 | 141775.442 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5905862 | 16.07067 | 129618.691 | 98.96 |
| ^3A2 | 2 | 0.6117449 | 16.64643 | 134262.489 | 98.68 |
| ^3A2 | 3 | 0.6185987 | 16.83293 | 135766.720 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8055702673
2 ^1A1 -459.7285608057
3 ^1A1 -459.6965833514
1 ^3A1 -459.8502841079
2 ^3A1 -459.7722354264
3 ^3A1 -459.7592807305
1 ^1B1 -459.9775146147
2 ^1B1 -459.8641875767
3 ^1B1 -459.7682158406
1 ^3B1 -459.9952733307
2 ^3B1 -459.8970405997
3 ^3B1 -459.7816786618
1 ^1B2 -459.9775146147
2 ^1B2 -459.8641875767
3 ^1B2 -459.7682158406
1 ^3B2 -459.9952733307
2 ^3B2 -459.8970405997
3 ^3B2 -459.7816786618
1 ^1A2 -459.7285623699
2 ^1A2 -459.7258725769
3 ^1A2 -459.6903028965
1 ^3A2 -459.7456931327
2 ^3A2 -459.7245344295
3 ^3A2 -459.7176806513
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 3907.398 991.388
Date and time (Linux) : Thu Jan 16 09:39:54 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 5 minutes 8 seconds
Total wall time used in DALTON: 16 minutes 32 seconds
Date and time (Linux) : Thu Jan 16 09:39:54 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink