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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 09:12:20 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.05042392 Isotope 1
1 : 0.00000000 0.00000000 -1.74957608 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 -1.7495760837
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.888777 0.000000 1.000000 0.000000
IC 0.888777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 568623.06 MHz ( 18.967224 cm-1)
@ Nuclear repulsion energy : 9.444444444444 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 -0.89236951 -2.26817690 -7.56582375
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 0.27 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.12 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
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
-0.259870 -0.222224 -0.060692 -0.015559
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 09:12:20 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 -459.797174262 1.85D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001889
@ MULPOP H 0.25; Cl -0.25;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.975067604 3.85D-01 -1.78D-01 5 2 2 0
Virial theorem: -V/T = 1.996903
@ MULPOP H 0.15; Cl -0.15;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.985272463 9.96D-02 -1.02D-02 5 2 2 0
Virial theorem: -V/T = 1.998102
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.986272805 2.13D-02 -1.00D-03 5 2 2 0
Virial theorem: -V/T = 1.997857
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -459.986338336 2.44D-03 -6.55D-05 5 2 2 0
Virial theorem: -V/T = 1.997863
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 6 -459.986339171 2.69D-04 -8.35D-07 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 7 -459.986339180 4.43D-05 -8.92D-09 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 8 -459.986339180 1.49D-05 -2.81D-10 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 9 -459.986339180 3.11D-06 -3.12D-11 5 2 2 0
Virial theorem: -V/T = 1.997866
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 10 -459.986339180 3.89D-07 -1.48D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.986339180343 3.89D-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 -104.82321574 -10.56435360 -8.03437049 -1.20533797 -0.68606875
0.15430277 0.32023980 0.40236561 0.62990179 0.65113570
1.00958988 1.45371084 1.58827718 1.83411481 2.22707447
2.34128861 2.46378884 2.70636490 3.71148380 3.85382890
4.18055286 4.58186663 5.38331914 6.31015595 8.74054929
2 B1 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287
1.72920926 2.16439163 2.39995203 2.72865120 4.03709621
4.38391831 5.07078847
3 B2 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287
1.72920926 2.16439163 2.39995203 2.72865120 4.03709621
4.38391831 5.07078847
4 A2 0.65113570 2.22707447 2.34128861 3.85382890
E(LUMO) : 0.15430277 au (symmetry 1)
- E(HOMO) : -0.48508990 au (symmetry 3)
------------------------------------------
gap : 0.63939267 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.112 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.986339180343
@ Nuclear repulsion: 9.444444444444
@ Electronic energy: -469.430783624788
@ Final gradient norm: 0.000000388835
Date and time (Linux) : Thu Jan 16 09:12:20 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 -0.0020 -0.0071 0.6933 -0.7057 0.2529 -0.0587
2 H :s 0.0001 0.0023 0.0027 -0.2475 0.1313 0.1538 -2.1026
3 H :s 0.0000 -0.0001 0.0021 -0.2542 0.2413 2.8423 -0.4768
4 H :pz 0.0000 -0.0000 -0.0012 0.0224 -0.0142 0.0038 -0.0261
5 H :pz 0.0000 0.0006 -0.0009 0.0033 0.0027 0.3049 -0.2254
6 H :dxx 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610
7 H :dyy 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610
8 H :dzz 0.0000 0.0001 -0.0006 0.0038 0.0012 0.0429 0.0487
9 Cl :s 1.0000 0.0008 0.0003 -0.0030 0.0007 0.0104 0.0048
10 Cl :s -0.0002 -0.9947 0.0062 -0.0317 0.0116 0.0501 0.0353
11 Cl :s -0.0007 0.0087 -0.0016 0.8260 0.4070 -0.1800 0.1852
12 Cl :s -0.0000 -0.0064 -0.0013 0.0133 -0.0158 0.2471 -0.0377
13 Cl :s 0.0002 0.0047 0.0022 -0.0743 0.2035 -3.3408 1.7205
14 Cl :pz 0.0000 0.0063 1.0064 0.0297 -0.0513 -0.0480 0.1213
15 Cl :pz 0.0002 0.0057 0.0261 -0.1794 0.6906 0.0260 0.4568
16 Cl :pz -0.0000 -0.0010 -0.0095 -0.0171 0.0511 0.1529 -0.2362
17 Cl :pz -0.0001 -0.0026 -0.0122 0.0508 -0.0794 1.1872 -1.9757
18 Cl :dxx 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403
19 Cl :dyy 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403
20 Cl :dzz 0.0001 -0.0016 0.0000 0.0227 -0.0342 0.0176 -0.0834
21 Cl :dxx 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304
22 Cl :dyy 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304
23 Cl :dzz 0.0000 -0.0024 -0.0002 0.0184 -0.0330 0.1171 0.0069
24 Cl :fxxz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499
25 Cl :fyyz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0020 0.0065 0.0416 -0.0567
Orbital 8 9 10 11 12 13 14
1 H :s 0.0377 -0.2167 0.0000 1.0595 0.7247 -4.0641 2.7098
2 H :s 0.7198 -1.7734 -0.0000 -4.3368 3.3240 4.9547 1.1777
3 H :s 1.2779 -3.3817 0.0000 -0.1972 -1.4420 1.6380 0.9475
4 H :pz -0.0036 -0.0929 -0.0000 -0.0571 0.0210 0.0853 -0.0154
5 H :pz 0.1045 -1.2799 -0.0000 0.3305 1.3908 1.1302 2.1541
6 H :dxx -0.0154 -0.0135 0.0006 0.0830 0.0381 -0.2999 0.1336
7 H :dyy -0.0154 -0.0135 -0.0006 0.0830 0.0381 -0.2999 0.1336
8 H :dzz -0.0218 -0.0922 -0.0000 0.1377 0.0924 -0.1691 0.2317
9 Cl :s 0.0275 -0.0058 0.0000 0.0149 0.0610 -0.0597 -0.1556
10 Cl :s 0.0945 0.0074 0.0000 0.1273 0.7607 -0.3765 -1.2011
11 Cl :s 0.3548 -0.2869 0.0000 0.3705 2.6668 -0.6970 -3.0808
12 Cl :s 1.3926 -1.1362 -0.0000 -0.2966 -3.2566 -0.1433 0.8106
13 Cl :s -7.3016 9.1806 -0.0000 2.2358 7.7174 -0.6636 -4.8448
14 Cl :pz 0.7591 0.1780 -0.0000 -0.5853 0.7763 -1.9207 -1.1950
15 Cl :pz 3.0401 1.1245 -0.0000 -2.1947 3.1005 -6.2084 -3.2553
16 Cl :pz -1.0484 -0.5184 0.0000 0.7938 -0.6133 3.1934 2.5269
17 Cl :pz -1.0347 -3.0335 0.0000 -0.3926 -1.1824 3.1223 2.8454
18 Cl :dxx 0.1995 -0.1945 -0.0816 -0.0928 -0.5616 0.0512 0.0805
19 Cl :dyy 0.1995 -0.1945 0.0816 -0.0928 -0.5616 0.0512 0.0805
20 Cl :dzz 0.2606 -0.0546 0.0000 0.0303 -0.5124 -0.2543 0.2105
21 Cl :dxx 1.0182 -1.1202 -0.4471 -0.5127 -2.1933 -0.1560 1.0480
22 Cl :dyy 1.0182 -1.1202 0.4471 -0.5127 -2.1933 -0.1560 1.0480
23 Cl :dzz 1.0537 -0.3342 0.0000 0.6670 -3.0737 0.3608 -0.0079
24 Cl :fxxz -0.1081 -0.0869 0.0062 0.0658 0.0494 0.3249 0.4520
25 Cl :fyyz -0.1081 -0.0869 -0.0062 0.0658 0.0494 0.3249 0.4520
26 Cl :fzzz -0.1029 -0.1546 0.0000 0.0193 0.0792 0.4736 0.4032
Orbital 15
6 H :dxx -0.0329
7 H :dyy 0.0329
18 Cl :dxx -0.6109
19 Cl :dyy 0.6109
21 Cl :dxx 0.4388
22 Cl :dyy -0.4388
24 Cl :fxxz 0.0466
25 Cl :fyyz -0.0466
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885
2 H :px -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638
3 H :dxz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699
4 Cl :px 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068
5 Cl :px 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107
6 Cl :px -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840
7 Cl :px -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437
8 Cl :dxz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105
9 Cl :dxz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268
10 Cl :fxxx -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
11 Cl :fxyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
12 Cl :fxzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.0612 1.0447 -0.4239 0.9841
2 H :px -0.0000 1.4920 -1.0939 0.4155 1.2169
3 H :dxz 0.0000 0.2552 -0.6957 0.1277 1.6614
4 Cl :px 0.0000 -0.7242 -0.7073 -2.9756 -0.1073
5 Cl :px 0.0000 -2.3478 -3.0402 -12.2317 -0.5406
6 Cl :px -0.0000 1.0008 1.0207 3.7427 -0.2135
7 Cl :px -0.0000 0.6422 1.4309 4.8585 0.0490
8 Cl :dxz 0.0000 -0.3571 -0.0552 -0.0626 0.9323
9 Cl :dxz -0.0000 1.1887 -0.3595 0.1583 0.8415
10 Cl :fxxx -0.2041 0.2561 0.3428 1.0268 0.0585
11 Cl :fxyy 0.6124 0.2561 0.3428 1.0268 0.0585
12 Cl :fxzz 0.0000 -0.7374 0.2272 1.0725 -0.8381
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885
2 H :py -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638
3 H :dyz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699
4 Cl :py 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068
5 Cl :py 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107
6 Cl :py -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840
7 Cl :py -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437
8 Cl :dyz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105
9 Cl :dyz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268
10 Cl :fxxy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
11 Cl :fyyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627
12 Cl :fyzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.0612 1.0447 -0.4239 0.9841
2 H :py -0.0000 1.4920 -1.0939 0.4155 1.2169
3 H :dyz 0.0000 0.2552 -0.6957 0.1277 1.6614
4 Cl :py 0.0000 -0.7242 -0.7073 -2.9756 -0.1073
5 Cl :py 0.0000 -2.3478 -3.0402 -12.2317 -0.5406
6 Cl :py -0.0000 1.0008 1.0207 3.7427 -0.2135
7 Cl :py -0.0000 0.6422 1.4309 4.8585 0.0490
8 Cl :dyz 0.0000 -0.3571 -0.0552 -0.0626 0.9323
9 Cl :dyz -0.0000 1.1887 -0.3595 0.1583 0.8415
10 Cl :fxxy 0.6124 0.2561 0.3428 1.0268 0.0585
11 Cl :fyyy -0.2041 0.2561 0.3428 1.0268 0.0585
12 Cl :fyzz 0.0000 -0.7374 0.2272 1.0725 -0.8381
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0013 -0.0659 -0.1606 1.1418
2 Cl :dxy 0.1631 -1.2218 0.1678 -0.1004
3 Cl :dxy 0.8942 0.8775 -0.0647 -0.2236
4 Cl :fxyz -0.0123 0.0931 0.9130 0.6346
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 09:12:20 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 : -460.2321406504468655
Iter. 1: Coupled cluster CC2 energy : -460.2321269793291094
Iter. 2: Coupled cluster CC2 energy : -460.2328890054739077
Iter. 3: Coupled cluster CC2 energy : -460.2329118206147882
Iter. 4: Coupled cluster CC2 energy : -460.2328900253618826
Iter. 5: Coupled cluster CC2 energy : -460.2328918774592807
Iter. 6: Coupled cluster CC2 energy : -460.2328921037731675
Iter. 7: Coupled cluster CC2 energy : -460.2328920281724436
Iter. 8: Coupled cluster CC2 energy : -460.2328920256023821
CC2 energy converged to within 0.10D-07 is -460.232892025602
Final 2-norm of the CC vector function: 5.14073007D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9863391803
Total MP2 energy: -460.2321406504
Total CC2 energy: -460.2328920256
+--------------------------------------------+
! 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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5615850952 15.2815077912
2 0.6163400310 16.7714653869
3 0.6559564236 17.8494822662
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.671306930435890
@@ 1 2 -459.616551994626775
@@ 1 3 -459.576935602051662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4634 %
Double Excitation Contribution : 3.5366 %
||T1||/||T2|| : 5.2226
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 | | 0.962388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.062894 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.041557 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056316 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.041557 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196432
Printed all double excitations greater than 0.037612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9561 %
Double Excitation Contribution : 2.0439 %
||T1||/||T2|| : 6.9229
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 | | 0.697800 |
| 3 3 | 1 2 | 136 | | -0.697800 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042196 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2329 %
Double Excitation Contribution : 2.7671 %
||T1||/||T2|| : 5.9278
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 | | 0.769410 |
| 2 2 | 1 2 | 116 | | 0.280787 |
| 2 2 | 2 2 | 117 | | -0.305346 |
| 3 3 | 1 2 | 136 | | 0.280787 |
| 3 3 | 2 2 | 137 | | -0.305346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.033384 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.035544 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.035544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033269
--------------------------
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.116
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5316620566 14.4672604925
2 0.5708018424 15.5323082419
3 0.5854874528 15.9319240279
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.701229968982716
@@ 1 2 -459.662090183179089
@@ 1 3 -459.647404572815958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1402 %
Double Excitation Contribution (+/-): 0.2329 % / 0.6268 %
||T1||/||T2|| : 10.7383
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 | | 0.844088 |
| 1 1 | 2 5 | 86 | | -0.369312 |
| 1 1 | 4 5 | 88 | | 0.229271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.018996 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022922 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4659 %
Double Excitation Contribution (+/-): 0.2056 % / 0.3284 %
||T1||/||T2|| : 13.6471
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 | | -0.220337 |
| 2 2 | 1 2 | 116 | | 0.672003 |
| 3 3 | 1 2 | 136 | | 0.672003 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4089 %
Double Excitation Contribution (+/-): 0.1570 % / 0.4340 %
||T1||/||T2|| : 12.9687
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 | | 0.336471 |
| 1 1 | 2 5 | 86 | | 0.366449 |
| 1 1 | 3 5 | 87 | | -0.241541 |
| 2 2 | 2 2 | 117 | | 0.575249 |
| 3 3 | 2 2 | 137 | | 0.575249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.004601 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.006198 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004395 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005791 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.003273 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.003416 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.003190 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.004874 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.003197 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.004387 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004483 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010376 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005613 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.008275 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004296 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005033 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005138 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004946 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.003885 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006426 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.011126 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004340 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.004880 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005044 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004559 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008110 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012698 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007999 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | 0.003291 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004525 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.007546 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004318 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.006676 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.004941 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.006276 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003482 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.004315 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.003800 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.004971 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.003083 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004010 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004096 |
| 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.003090 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003775 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.003147 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005623 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003129 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005138 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004946 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.003885 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006426 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.011126 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004340 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.004880 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005044 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004559 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008110 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012698 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007999 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | 0.003291 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004525 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.007546 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004318 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.006676 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.004941 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.006276 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003482 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.004315 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.003800 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.004971 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.003083 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004010 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004096 |
| 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.003090 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003775 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.003147 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005623 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003129 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007801 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005526 |
| 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | 0.003573 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005526 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006514 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | -0.003180 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003770 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006514 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | 0.003180 |
| 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | 0.003573 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003770 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007801 |
| 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003588 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004288 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.003362 |
| 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.003378 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003433 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.006722 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.011234 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.003517 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004974 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004422 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.006321 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004559 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.011234 |
| 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.003090 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.004974 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006321 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.003812 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003812 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008400 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008400 |
| 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003588 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004288 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.003362 |
| 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.003378 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003433 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004559 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.011234 |
| 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.003090 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.004974 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006321 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.006722 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.011234 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.003517 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.004974 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004422 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.006321 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003812 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.003812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003075
*******************************************************************************
--------------------------
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 0.3813594937 10.3773197040
2 0.4830347706 13.1440447292
3 0.5834973959 15.8777718259
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.851532531947555
@@ 2 2 -459.749857255017673
@@ 2 3 -459.649394629681979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1571 %
Double Excitation Contribution : 2.8429 %
||T1||/||T2|| : 5.8460
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 | | 0.968611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.068978 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.054799 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.040191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6871 %
Double Excitation Contribution : 2.3129 %
||T1||/||T2|| : 6.4989
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 | | 0.920645 |
| 1 2 | 3 2 | 74 | | -0.275589 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.031501 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.046036 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.032076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2376 %
Double Excitation Contribution : 2.7624 %
||T1||/||T2|| : 5.9330
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 | | 0.291677 |
| 1 2 | 3 2 | 74 | | 0.933305 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.064524 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.043724 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.034514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033241
*******************************************************************************
--------------------------
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 0.3671360772 9.9902808528
2 0.4425927110 12.0435603079
3 0.5680426323 15.4572263155
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.865755948448964
@@ 2 2 -459.790299314587855
@@ 2 3 -459.664849393288648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1494 %
Double Excitation Contribution (+/-): 0.2329 % / 0.6177 %
||T1||/||T2|| : 10.7966
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 | | 0.950320 |
| 1 2 | 2 2 | 73 | | -0.213775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030287 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.022037 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025986 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | -0.018942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4208 %
Double Excitation Contribution (+/-): 0.1410 % / 0.4381 %
||T1||/||T2|| : 13.1021
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 | | 0.226887 |
| 1 2 | 2 2 | 73 | | 0.877222 |
| 1 2 | 3 2 | 74 | | -0.363479 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.016506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2219 %
Double Excitation Contribution (+/-): 0.2000 % / 0.5781 %
||T1||/||T2|| : 11.2924
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 | | 0.370495 |
| 1 2 | 3 2 | 74 | | 0.912757 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.021818 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.021440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017642
*******************************************************************************
--------------------------
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 0.3813594937 10.3773197040
2 0.4830347706 13.1440447292
3 0.5834973959 15.8777718259
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.851532531947555
@@ 3 2 -459.749857255017673
@@ 3 3 -459.649394629681979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1571 %
Double Excitation Contribution : 2.8429 %
||T1||/||T2|| : 5.8460
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 | | 0.968611 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.040191 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.054799 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.068978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6871 %
Double Excitation Contribution : 2.3129 %
||T1||/||T2|| : 6.4989
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 | | 0.920645 |
| 1 3 | 3 2 | 82 | | -0.275589 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.032076 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.046036 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.031501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2376 %
Double Excitation Contribution : 2.7624 %
||T1||/||T2|| : 5.9330
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 | | 0.291677 |
| 1 3 | 3 2 | 82 | | 0.933305 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.034514 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.043724 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.064524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033241
*******************************************************************************
--------------------------
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 0.3671360772 9.9902808528
2 0.4425927110 12.0435603079
3 0.5680426323 15.4572263155
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.865755948448964
@@ 3 2 -459.790299314587912
@@ 3 3 -459.664849393288648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1494 %
Double Excitation Contribution (+/-): 0.2329 % / 0.6177 %
||T1||/||T2|| : 10.7966
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 | | 0.950320 |
| 1 3 | 2 2 | 81 | | -0.213775 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | -0.018942 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025986 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030287 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.022037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4208 %
Double Excitation Contribution (+/-): 0.1410 % / 0.4381 %
||T1||/||T2|| : 13.1021
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 | | 0.226887 |
| 1 3 | 2 2 | 81 | | 0.877222 |
| 1 3 | 3 2 | 82 | | -0.363479 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.016506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2219 %
Double Excitation Contribution (+/-): 0.2000 % / 0.5781 %
||T1||/||T2|| : 11.2924
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 | | 0.370495 |
| 1 3 | 3 2 | 82 | | 0.912757 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.021440 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.021818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017642
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6163402440 16.7714711847
2 0.6192381532 16.8503273054
3 0.6603169522 17.9681382863
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.616551781558485
@@ 4 2 -459.613653872357872
@@ 4 3 -459.572575073414498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5369 %
Double Excitation Contribution : 2.4631 %
||T1||/||T2|| : 6.2927
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 | | 0.696300 |
| 3 2 | 1 2 | 31 | | 0.696310 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044865 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039342 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044864 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6613 %
Double Excitation Contribution : 2.3387 %
||T1||/||T2|| : 6.4622
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 | | 0.695404 |
| 3 2 | 1 2 | 31 | | -0.695404 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036790 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036790 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036790 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9060 %
Double Excitation Contribution : 2.0940 %
||T1||/||T2|| : 6.8379
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 | | 0.696364 |
| 3 2 | 2 2 | 32 | | -0.696374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008764 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008764 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010802 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010801 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.013219 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.006001 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.009660 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.028560 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.007014 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006982 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.028559 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006982 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010716 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.007473 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.016902 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015637 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.016902 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015636 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.028559 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.016901 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006981 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015637 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.013218 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010715 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.006001 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.007473 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.009659 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.028559 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.016901 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.007013 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006982 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015636 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.006592 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.008132 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.005993 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012887 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007201 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007202 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.006592 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.006592 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.008132 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.008132 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.006592 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.008132 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.005993 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.012887 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | 0.007201 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.005993 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.005993 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.012886 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012886 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | -0.007201 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.015778 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010264 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.015778 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.006976 |
| 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.006321 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012190 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013279 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008502 |
| 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006210 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010606 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010344 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.009028 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010260 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010345 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.007336 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.009028 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019232 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009302 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.006796 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012189 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.006857 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.006447 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.015778 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010345 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.009028 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.009684 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.015533 |
| 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.006321 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011054 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012190 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007232 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.006632 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.011737 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010204 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.012017 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012190 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006848 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010260 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.009684 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010264 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.015778 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010344 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.007336 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.009028 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.006975 |
| 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.006321 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012189 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.006631 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.011736 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010203 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.012017 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012189 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010606 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.015533 |
| 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.006321 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011054 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012189 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007232 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019231 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009302 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.006795 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006848 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013279 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008502 |
| 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006209 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012189 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.006857 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.006447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.005788
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5970619051 16.2468808981
2 0.6210034481 16.8983634231
3 0.6284476107 17.1009293900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.635830120456262
@@ 4 2 -459.611888577461343
@@ 4 3 -459.604444414923648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.1603 % / 0.4789 %
||T1||/||T2|| : 12.4677
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 | | 0.699165 |
| 3 2 | 1 2 | 31 | | 0.699165 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016904 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2616 %
Double Excitation Contribution (+/-): 0.1613 % / 0.5771 %
||T1||/||T2|| : 11.5945
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 | | 0.701842 |
| 3 2 | 1 2 | 31 | | -0.701841 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021407 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5187 %
Double Excitation Contribution (+/-): 0.1101 % / 0.3712 %
||T1||/||T2|| : 14.3801
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 | | 0.696732 |
| 3 2 | 2 2 | 32 | | 0.696734 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004344 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004344 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005376 |
| 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002793 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005376 |
| 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002793 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005430 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.006995 |
| 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | -0.002800 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004816 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.013183 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003352 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.003269 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.004501 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003201 |
| 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004841 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003436 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003719 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.007097 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.007061 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004816 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.013183 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003719 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.007097 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003352 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.007062 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005430 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.003269 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.006995 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.004501 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003201 |
| 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | 0.002800 |
| 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004841 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003436 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.003232 |
| 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004782 |
| 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003462 |
| 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004651 |
| 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003462 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.003316 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.004278 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.004063 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.003315 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.004711 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.004278 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | -0.003016 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | -0.006344 |
| 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | -0.003593 |
| 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004651 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | -0.003016 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | 0.006147 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | -0.006344 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.003232 |
| 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004549 |
| 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | 0.003593 |
| 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004782 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.005017 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006052 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007796 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.003282 |
| 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005552 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006055 |
| 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | 0.002842 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006056 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | -0.003521 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | 0.004152 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003259 |
| 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.004573 |
| 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005587 |
| 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003290 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (+) 14584 | 0.002921 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.005091 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003682 |
| 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.003442 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003144 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004480 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007812 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004669 |
| 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003403 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003338 |
| 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003197 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004875 |
| 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004442 |
| 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | -0.002916 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.002800 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004722 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.008631 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003687 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004154 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.003176 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004490 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005634 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003708 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004856 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003676 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005785 |
| 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | 0.003109 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003259 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.002800 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004722 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.005017 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006052 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.007795 |
| 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004442 |
| 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.004573 |
| 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005588 |
| 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003290 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (+) 17484 | -0.002921 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.005091 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003682 |
| 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.003442 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003143 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004480 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004875 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.003282 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006055 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.003176 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004490 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005634 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003708 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004856 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003676 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005785 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | -0.002841 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | 0.004152 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.008631 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003687 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004154 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005552 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007812 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | 0.002916 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004669 |
| 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003403 |
| 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | 0.003109 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006056 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | -0.003521 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003338 |
| 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.002775
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 : -460.2328920256023821
Iter. 1: Coupled cluster CCSD energy : -460.2461996592030005
Iter. 2: Coupled cluster CCSD energy : -460.2501402081966262
Iter. 3: Coupled cluster CCSD energy : -460.2500616130388948
Iter. 4: Coupled cluster CCSD energy : -460.2500578715033157
Iter. 5: Coupled cluster CCSD energy : -460.2500599395710879
Iter. 6: Coupled cluster CCSD energy : -460.2500598034767449
Iter. 7: Coupled cluster CCSD energy : -460.2500600367906145
Iter. 8: Coupled cluster CCSD energy : -460.2500600271379767
CCSD energy converged to within 0.10D-07 is -460.250060027138
Final 2-norm of the CC vector function: 1.33867269D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.2328920256
Total CCSD energy: -460.2500600271
+--------------------------------------------+
! 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 0.5562195599 15.1355041507
2 0.6113264041 16.6350376591
3 0.6479525150 17.6316848345
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.693840467195287
@@ 1 2 -459.638733623058670
@@ 1 3 -459.602107512173120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9688 %
Double Excitation Contribution : 5.0312 %
||T1||/||T2|| : 4.3447
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 | | 0.954199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.070503 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056816 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.046717 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056816 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.046717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8549 %
Double Excitation Contribution : 3.1451 %
||T1||/||T2|| : 5.5493
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 | | 0.693910 |
| 3 3 | 1 2 | 136 | | -0.693910 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052573 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3701 %
Double Excitation Contribution : 4.6299 %
||T1||/||T2|| : 4.5386
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 | | 0.768741 |
| 2 2 | 1 2 | 116 | | 0.260786 |
| 2 2 | 2 2 | 117 | | -0.303932 |
| 3 3 | 1 2 | 136 | | 0.260786 |
| 3 3 | 2 2 | 137 | | -0.303932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.043940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043034
--------------------------
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 0.5270212908 14.3409788314
2 0.5687896588 15.4775539409
3 0.5814516142 15.8221032742
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.723038736314322
@@ 1 2 -459.681270368315211
@@ 1 3 -459.668608412912135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8089 %
Double Excitation Contribution (+/-): 0.2340 % / 0.9571 %
||T1||/||T2|| : 9.1080
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 | | 0.849072 |
| 1 1 | 2 5 | 86 | | -0.369110 |
| 1 1 | 4 5 | 88 | | 0.234138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.022186 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024069 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.2463 % / 0.4575 %
||T1||/||T2|| : 11.8777
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 | | -0.199627 |
| 2 2 | 1 2 | 116 | | 0.675470 |
| 3 3 | 1 2 | 136 | | 0.675470 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.1592 % / 0.6825 %
||T1||/||T2|| : 10.8542
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 | | 0.340026 |
| 1 1 | 2 5 | 86 | | 0.394591 |
| 1 1 | 3 5 | 87 | | -0.251643 |
| 2 2 | 2 2 | 117 | | 0.560479 |
| 3 3 | 2 2 | 137 | | 0.560479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005223 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.005880 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004603 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005625 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004262 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004444 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.004497 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006083 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006090 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004072 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004148 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005619 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | -0.004234 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.012028 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006744 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.009981 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005217 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006112 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004614 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004742 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.005044 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006019 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.014608 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004092 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.006765 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006522 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004230 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.007603 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.014706 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010008 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005484 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.008778 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004208 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.009715 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005261 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.008467 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004656 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.005578 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.003950 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005956 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.003855 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004217 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004806 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003751 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.003702 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006031 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004614 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004742 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.005044 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006019 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.014608 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004092 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.006765 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006522 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004230 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.007603 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.014706 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010008 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005484 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.008778 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004208 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.009715 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005261 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.008467 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004656 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.005578 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.003950 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005956 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.003855 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004217 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004806 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003751 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.003702 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006031 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009990 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006042 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006042 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004051 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006484 |
| 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003827 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006484 |
| 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003827 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009990 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004552 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.004192 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004434 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009056 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.003783 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014027 |
| 1 2 2 1 | 10 2 2 4 | 81 32 | (-) 13857 | -0.003670 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004009 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.005490 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006805 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004067 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005402 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007670 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.004526 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004230 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014027 |
| 4 2 3 1 | 2 2 2 4 | 98 32 | (-) 15370 | -0.003670 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006805 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007670 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004027 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005751 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.005618 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005751 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.005618 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008551 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008551 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004552 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.004192 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004434 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004230 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014027 |
| 4 3 2 1 | 2 2 2 4 | 56 32 | (-) 17207 | -0.003670 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006805 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007670 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009056 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.003783 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014027 |
| 1 3 3 1 | 10 2 2 4 | 89 32 | (-) 19583 | 0.003670 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004009 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.005490 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006805 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004067 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005402 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007670 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.004526 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005751 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.005618 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004027 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005751 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.005618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.003670
*******************************************************************************
--------------------------
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 0.3796194276 10.3299700988
2 0.4786099588 13.0236394766
3 0.5783338542 15.7372647077
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.870440599509095
@@ 2 2 -459.771450068301135
@@ 2 3 -459.671726172959268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3492 %
Double Excitation Contribution : 3.6508 %
||T1||/||T2|| : 5.1373
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 | | 0.963089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.076381 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.055814 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.038475 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.039349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5538 %
Double Excitation Contribution : 3.4462 %
||T1||/||T2|| : 5.2931
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 | | 0.911917 |
| 1 2 | 3 2 | 74 | | -0.279884 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.041591 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.057161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9329 %
Double Excitation Contribution : 4.0671 %
||T1||/||T2|| : 4.8567
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 | | 0.295387 |
| 1 2 | 3 2 | 74 | | 0.924625 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078948 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048648 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040334
*******************************************************************************
--------------------------
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 0.3654997770 9.9457548606
2 0.4395939406 11.9619596137
3 0.5640498235 15.3485764597
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.884560250138350
@@ 2 2 -459.810466086550264
@@ 2 3 -459.686010203680837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.2171 % / 0.8094 %
||T1||/||T2|| : 9.8193
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 | | 0.947129 |
| 1 2 | 2 2 | 73 | | -0.220046 |
| 1 2 | 4 2 | 75 | | 0.200814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033902 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021251 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.027150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2086 %
Double Excitation Contribution (+/-): 0.1398 % / 0.6515 %
||T1||/||T2|| : 11.1967
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 | | 0.231546 |
| 1 2 | 2 2 | 73 | | 0.873690 |
| 1 2 | 3 2 | 74 | | -0.367003 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.1962 % / 0.8554 %
||T1||/||T2|| : 9.6999
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 | | 0.373089 |
| 1 2 | 3 2 | 74 | | 0.910100 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026474 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025038 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.021751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020510
*******************************************************************************
--------------------------
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 0.3796194276 10.3299700988
2 0.4786099588 13.0236394766
3 0.5783338542 15.7372647077
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.870440599509095
@@ 3 2 -459.771450068301135
@@ 3 3 -459.671726172959268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3492 %
Double Excitation Contribution : 3.6508 %
||T1||/||T2|| : 5.1373
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 | | 0.963089 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.038475 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.039349 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.055814 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.076381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5538 %
Double Excitation Contribution : 3.4462 %
||T1||/||T2|| : 5.2931
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 | | 0.911917 |
| 1 3 | 3 2 | 82 | | -0.279884 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.057161 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.041591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9329 %
Double Excitation Contribution : 4.0671 %
||T1||/||T2|| : 4.8567
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 | | 0.295387 |
| 1 3 | 3 2 | 82 | | 0.924625 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040854 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048648 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040334
*******************************************************************************
--------------------------
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 0.3654997770 9.9457548606
2 0.4395939406 11.9619596137
3 0.5640498235 15.3485764597
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.884560250138350
@@ 3 2 -459.810466086550264
@@ 3 3 -459.686010203680837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9735 %
Double Excitation Contribution (+/-): 0.2171 % / 0.8094 %
||T1||/||T2|| : 9.8193
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 | | 0.947129 |
| 1 3 | 2 2 | 81 | | -0.220046 |
| 1 3 | 4 2 | 83 | | 0.200814 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.027150 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033902 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2086 %
Double Excitation Contribution (+/-): 0.1398 % / 0.6515 %
||T1||/||T2|| : 11.1967
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 | | 0.231546 |
| 1 3 | 2 2 | 81 | | 0.873690 |
| 1 3 | 3 2 | 82 | | -0.367003 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9484 %
Double Excitation Contribution (+/-): 0.1962 % / 0.8554 %
||T1||/||T2|| : 9.6999
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 | | 0.373089 |
| 1 3 | 3 2 | 82 | | 0.910100 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.021751 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025038 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020510
*******************************************************************************
--------------------------
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 0.6113263030 16.6350349088
2 0.6139098225 16.7053360515
3 0.6529224739 17.7669242978
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.638733724131953
@@ 4 2 -459.636150204593946
@@ 4 3 -459.597137553192681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2085 %
Double Excitation Contribution : 3.7915 %
||T1||/||T2|| : 5.0373
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 | | 0.691591 |
| 3 2 | 1 2 | 31 | | 0.691591 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057546 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047249 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057546 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3798 %
Double Excitation Contribution : 3.6202 %
||T1||/||T2|| : 5.1597
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 | | 0.690573 |
| 3 2 | 1 2 | 31 | | -0.690573 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044555 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044555 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044555 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5481 %
Double Excitation Contribution : 3.4519 %
||T1||/||T2|| : 5.2887
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 | | 0.691305 |
| 3 2 | 2 2 | 32 | | -0.691305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009631 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009631 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010197 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010197 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.008078 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.008078 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016864 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.007603 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.013487 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.035831 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.009206 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009573 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.035831 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009573 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014406 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.008886 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.023134 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007805 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019379 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.023134 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019379 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.035831 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.023134 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009573 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019379 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016864 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014406 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.007603 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.008886 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.013487 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.035831 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.023134 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.009206 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007805 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009573 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019379 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.010414 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.012554 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.007767 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015531 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.010414 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.010414 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.012554 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.012554 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.010414 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.012554 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.007767 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015531 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.007767 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.007767 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015531 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015531 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.024031 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.014297 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.024031 |
| 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007568 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017682 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012493 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008221 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011978 |
| 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | -0.007568 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.017574 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012328 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016237 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.017574 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010646 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012328 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021492 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010021 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017682 |
| 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007549 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.024031 |
| 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | 0.007568 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.017574 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012328 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008039 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014801 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023899 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.016024 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017682 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010784 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.007733 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.013419 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010684 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013726 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017682 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016237 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008039 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014801 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014297 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.024031 |
| 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007568 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.017574 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010646 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012328 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017682 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.007733 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.013419 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010684 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013726 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017682 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011978 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023899 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.016024 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017682 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010784 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021492 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010021 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012493 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008221 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017682 |
| 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.007432
*******************************************************************************
--------------------------
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 0.5938517620 16.1595284589
2 0.6150466172 16.7362698068
3 0.6241392212 16.9836921498
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.656208265160274
@@ 4 2 -459.635013409971521
@@ 4 3 -459.625920805891326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.1532 % / 0.7260 %
||T1||/||T2|| : 10.6178
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 | | 0.698113 |
| 3 2 | 1 2 | 31 | | 0.698113 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020682 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9029 %
Double Excitation Contribution (+/-): 0.1635 % / 0.9335 %
||T1||/||T2|| : 9.4949
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 | | 0.700837 |
| 3 2 | 1 2 | 31 | | -0.700837 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027283 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2762 %
Double Excitation Contribution (+/-): 0.1131 % / 0.6107 %
||T1||/||T2|| : 11.7117
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 | | 0.696017 |
| 3 2 | 2 2 | 32 | | 0.696017 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018004 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017015
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 : -460.2500600271379767
Iter. 1: Coupled cluster CC3 energy : -460.2577412120056692
Iter. 2: Coupled cluster CC3 energy : -460.2581005858181697
Iter. 3: Coupled cluster CC3 energy : -460.2581954500951156
Iter. 4: Coupled cluster CC3 energy : -460.2581976090817193
Iter. 5: Coupled cluster CC3 energy : -460.2581964006761837
Iter. 6: Coupled cluster CC3 energy : -460.2581965416338221
Iter. 7: Coupled cluster CC3 energy : -460.2581965743920591
Iter. 8: Coupled cluster CC3 energy : -460.2581965664396080
CC3 energy converged to within 0.10D-07 is -460.258196566440
Final 2-norm of the CC vector function: 3.53334360D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.2500600271
Total CC3 energy: -460.2581965664
+--------------------------------------------+
! 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= 0.647953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5537104900 15.0672288854
2 0.6094005800 16.5826333196
3 0.6463685773 17.5885836981
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.704486076405260
@@ 1 2 -459.648795986461323
@@ 1 3 -459.611827989141773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7506 %
Double Excitation Contribution : 6.2494 %
||T1||/||T2|| : 3.8732
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 | | 0.948181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078961 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.067035 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053744 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.067035 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3456 %
Double Excitation Contribution : 3.6544 %
||T1||/||T2|| : 5.1346
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 | | 0.692176 |
| 3 3 | 1 2 | 136 | | -0.692176 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056954 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5325 %
Double Excitation Contribution : 5.4675 %
||T1||/||T2|| : 4.1581
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 | | 0.760363 |
| 2 2 | 1 2 | 116 | | 0.276859 |
| 2 2 | 2 2 | 117 | | -0.296439 |
| 3 3 | 1 2 | 136 | | 0.276859 |
| 3 3 | 2 2 | 137 | | -0.296439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046765
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= 0.646369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553711 15.067239
2 0.609402 16.582663
3 0.646370 17.588615
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 -459.611826855709410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7506 %
Double Excitation Contribution : 6.2494 %
||T1||/||T2|| : 3.8732
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 | | 0.948181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078961 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.067035 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053744 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.067035 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3456 %
Double Excitation Contribution : 3.6544 %
||T1||/||T2|| : 5.1346
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 | | 0.692176 |
| 3 3 | 1 2 | 136 | | -0.692176 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056954 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5325 %
Double Excitation Contribution : 5.4675 %
||T1||/||T2|| : 4.1581
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 | | 0.760363 |
| 2 2 | 1 2 | 116 | | 0.276859 |
| 2 2 | 2 2 | 117 | | -0.296439 |
| 3 3 | 1 2 | 136 | | 0.276859 |
| 3 3 | 2 2 | 137 | | -0.296439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046765
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= 0.609402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553750 15.068316
2 0.609448 16.583911
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.648749038741016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7694 %
Double Excitation Contribution : 6.2306 %
||T1||/||T2|| : 3.8794
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 | | 0.948285 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078832 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.066849 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053641 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.066849 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193669
Printed all double excitations greater than 0.049923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3521 %
Double Excitation Contribution : 3.6479 %
||T1||/||T2|| : 5.1394
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 | | 0.692200 |
| 3 3 | 1 2 | 136 | | -0.692200 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056889 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038199
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553807 15.069866
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.704389182414161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7972 %
Double Excitation Contribution : 6.2028 %
||T1||/||T2|| : 3.8887
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 | | 0.948431 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078658 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.066601 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053487 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.066601 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049811
--------------------------
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= 0.581452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5256664862 14.3041127219
2 0.5680557395 15.4575829809
3 0.5809087504 15.8073311989
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.732530080253923
@@ 1 2 -459.690140826912568
@@ 1 3 -459.677287816008970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.2886 % / 1.1716 %
||T1||/||T2|| : 8.2150
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 | | 0.852171 |
| 1 1 | 2 5 | 86 | | -0.363822 |
| 1 1 | 4 5 | 88 | | 0.232897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.025041 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028295 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1883 %
Double Excitation Contribution (+/-): 0.2916 % / 0.5201 %
||T1||/||T2|| : 11.0544
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 | | 0.676838 |
| 3 3 | 1 2 | 136 | | 0.676838 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0249 %
Double Excitation Contribution (+/-): 0.1817 % / 0.7934 %
||T1||/||T2|| : 10.0773
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 | | 0.334277 |
| 1 1 | 2 5 | 86 | | 0.412247 |
| 1 1 | 3 5 | 87 | | -0.257911 |
| 2 2 | 2 2 | 117 | | 0.553427 |
| 3 3 | 2 2 | 137 | | 0.553427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005765 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.006486 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004827 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005996 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004499 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004581 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.005095 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006813 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006797 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004308 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004423 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006084 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | -0.004602 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.004002 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.013554 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007571 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011220 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005866 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006540 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004862 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005023 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004987 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006674 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016121 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004474 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.007421 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.007018 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004430 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009014 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017090 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011533 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005721 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010269 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004732 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.010957 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005781 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.008894 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004713 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.006275 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004221 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.006278 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004074 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004486 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004994 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004053 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.004042 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006437 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004862 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005023 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004987 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006674 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016121 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004474 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.007421 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.007018 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004430 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009014 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017090 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011533 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005721 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010269 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004732 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.010957 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005781 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.008894 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004713 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.006275 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004221 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.006278 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004074 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004486 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004994 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004053 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.004042 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006437 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010614 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006635 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006635 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004434 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006867 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006867 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010614 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004671 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.004209 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004580 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009807 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004155 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014698 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004495 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.006246 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007117 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004282 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005497 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007668 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.004689 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004430 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014698 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007117 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007668 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.005012 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006616 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006715 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.004031 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006616 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006715 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.004031 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008637 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008637 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004671 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.004209 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004580 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004430 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014698 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007117 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007668 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009807 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004155 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014698 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004495 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.006246 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007117 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004282 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005497 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007668 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.004689 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006616 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006715 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.004031 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.005012 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006616 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006715 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.004031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003950
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= 0.580909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525666 14.304100
2 0.568056 15.457583
3 0.580909 15.807332
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 -459.677287794669667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.2886 % / 1.1716 %
||T1||/||T2|| : 8.2150
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 | | 0.852174 |
| 1 1 | 2 5 | 86 | | -0.363820 |
| 1 1 | 4 5 | 88 | | 0.232897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.025041 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028295 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1883 %
Double Excitation Contribution (+/-): 0.2916 % / 0.5201 %
||T1||/||T2|| : 11.0544
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 | | 0.676838 |
| 3 3 | 1 2 | 136 | | 0.676838 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0249 %
Double Excitation Contribution (+/-): 0.1817 % / 0.7934 %
||T1||/||T2|| : 10.0774
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 | | 0.334272 |
| 1 1 | 2 5 | 86 | | 0.412249 |
| 1 1 | 3 5 | 87 | | -0.257912 |
| 2 2 | 2 2 | 117 | | 0.553427 |
| 3 3 | 2 2 | 137 | | 0.553427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005765 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.006486 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004827 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005996 |
| 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004499 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004581 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.005095 |
| 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006813 |
| 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006797 |
| 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004308 |
| 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004423 |
| 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006084 |
| 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | -0.004602 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.004002 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.013554 |
| 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007571 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011220 |
| 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005866 |
| 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006540 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004862 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005023 |
| 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004987 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006674 |
| 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016121 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004474 |
| 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.007421 |
| 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.007018 |
| 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004430 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009014 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017090 |
| 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011533 |
| 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005721 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010269 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004732 |
| 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.010957 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005781 |
| 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.008894 |
| 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004713 |
| 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.006275 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004221 |
| 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.006278 |
| 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004074 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004486 |
| 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004994 |
| 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004053 |
| 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.004042 |
| 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006437 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004862 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005023 |
| 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004987 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006674 |
| 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016121 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004474 |
| 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.007421 |
| 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.007018 |
| 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004430 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009014 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017090 |
| 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011533 |
| 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005721 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010269 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004732 |
| 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.010957 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005781 |
| 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.008894 |
| 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004713 |
| 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.006275 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004221 |
| 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.006278 |
| 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004074 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004486 |
| 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004994 |
| 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004053 |
| 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.004042 |
| 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006437 |
| 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010614 |
| 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006635 |
| 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006635 |
| 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004434 |
| 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006867 |
| 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006867 |
| 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010614 |
| 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004671 |
| 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.004209 |
| 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004580 |
| 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009807 |
| 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004155 |
| 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014698 |
| 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004495 |
| 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.006246 |
| 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007117 |
| 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004282 |
| 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005497 |
| 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007668 |
| 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.004689 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004430 |
| 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014698 |
| 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007117 |
| 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007668 |
| 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.005012 |
| 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006616 |
| 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006715 |
| 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.004031 |
| 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006616 |
| 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006715 |
| 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.004031 |
| 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008637 |
| 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008637 |
| 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004671 |
| 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.004209 |
| 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004580 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004430 |
| 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014698 |
| 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007117 |
| 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007668 |
| 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009807 |
| 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004155 |
| 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014698 |
| 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004495 |
| 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.006246 |
| 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007117 |
| 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004282 |
| 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005497 |
| 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007668 |
| 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.004689 |
| 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006616 |
| 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006715 |
| 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.004031 |
| 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.005012 |
| 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006616 |
| 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006715 |
| 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.004031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.003950
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= 0.568056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525655 14.303813
2 0.568056 15.457582
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.690140856334267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.2886 % / 1.1716 %
||T1||/||T2|| : 8.2148
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 | | 0.852196 |
| 1 1 | 2 5 | 86 | | -0.363820 |
| 1 1 | 4 5 | 88 | | 0.232902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.025041 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028296 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1884 %
Double Excitation Contribution (+/-): 0.2916 % / 0.5200 %
||T1||/||T2|| : 11.0548
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 | | 0.676851 |
| 3 3 | 1 2 | 136 | | 0.676851 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018018
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525702 14.305081
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.732494513264612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5444 %
Double Excitation Contribution (+/-): 0.2875 % / 1.1681 %
||T1||/||T2|| : 8.2280
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 | | 0.852261 |
| 1 1 | 2 5 | 86 | | -0.363780 |
| 1 1 | 4 5 | 88 | | 0.232879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024991 |
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028214 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024130
*******************************************************************************
--------------------------
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= 0.578334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3775875927 10.2746810585
2 0.4771887817 12.9849672796
3 0.5761373239 15.6774940785
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.880608973714914
@@ 2 2 -459.781007784737596
@@ 2 3 -459.682059242532375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6588 %
Double Excitation Contribution : 4.3412 %
||T1||/||T2|| : 4.6942
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 | | 0.959411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085579 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.065328 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041694 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.045022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1298 %
Double Excitation Contribution : 3.8702 %
||T1||/||T2|| : 4.9838
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 | | 0.910760 |
| 1 2 | 3 2 | 74 | | -0.278107 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044652 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062772 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.039400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2507 %
Double Excitation Contribution : 4.7493 %
||T1||/||T2|| : 4.4784
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 | | 0.293552 |
| 1 2 | 3 2 | 74 | | 0.921517 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086277 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055013 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043586
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= 0.576137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377588 10.274705
2 0.477191 12.985021
3 0.576139 15.677534
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.682057780612183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6588 %
Double Excitation Contribution : 4.3412 %
||T1||/||T2|| : 4.6942
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 | | 0.959412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085579 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.065329 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041694 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.045022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1298 %
Double Excitation Contribution : 3.8702 %
||T1||/||T2|| : 4.9838
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 | | 0.910761 |
| 1 2 | 3 2 | 74 | | -0.278106 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044652 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062772 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.039400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2507 %
Double Excitation Contribution : 4.7493 %
||T1||/||T2|| : 4.4784
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 | | 0.293548 |
| 1 2 | 3 2 | 74 | | 0.921518 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086277 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055013 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043586
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= 0.477191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377683 10.277290
2 0.477300 12.987982
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= 0.477300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377683 10.277289
2 0.477299 12.987979
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 -459.780897088786844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6860 %
Double Excitation Contribution : 4.3140 %
||T1||/||T2|| : 4.7096
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 | | 0.959571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085175 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.064907 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041583 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1435 %
Double Excitation Contribution : 3.8565 %
||T1||/||T2|| : 4.9930
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 | | 0.910846 |
| 1 2 | 3 2 | 74 | | -0.278101 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044566 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039276
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377776 10.279806
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.880420643162040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7107 %
Double Excitation Contribution : 4.2893 %
||T1||/||T2|| : 4.7238
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 | | 0.959708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.084809 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.064522 |
| 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041482 |
| 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
*******************************************************************************
--------------------------
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= 0.564050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640097067 9.9052079862
2 0.4389130121 11.9434306072
3 0.5624355766 15.3046505682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.894186859701392
@@ 2 2 -459.819283554332344
@@ 2 3 -459.695760989841915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution (+/-): 0.2685 % / 0.9617 %
||T1||/||T2|| : 8.9603
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 | | 0.946857 |
| 1 2 | 2 2 | 73 | | -0.217541 |
| 1 2 | 4 2 | 75 | | 0.200059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038195 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025299 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7349 %
||T1||/||T2|| : 10.5141
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 | | 0.227189 |
| 1 2 | 2 2 | 73 | | 0.875358 |
| 1 2 | 3 2 | 74 | | -0.364622 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7540 %
Double Excitation Contribution (+/-): 0.2383 % / 1.0077 %
||T1||/||T2|| : 8.9026
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 | | 0.371787 |
| 1 2 | 3 2 | 74 | | 0.909662 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029081 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028261 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022325
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= 0.562436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364009 9.905183
2 0.438913 11.943439
3 0.562435 15.304639
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 -459.695761408931787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution (+/-): 0.2685 % / 0.9617 %
||T1||/||T2|| : 8.9603
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 | | 0.946859 |
| 1 2 | 2 2 | 73 | | -0.217534 |
| 1 2 | 4 2 | 75 | | 0.200058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038195 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025299 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7349 %
||T1||/||T2|| : 10.5141
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 | | 0.227181 |
| 1 2 | 2 2 | 73 | | 0.875360 |
| 1 2 | 3 2 | 74 | | -0.364622 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7540 %
Double Excitation Contribution (+/-): 0.2383 % / 1.0077 %
||T1||/||T2|| : 8.9026
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 | | 0.371785 |
| 1 2 | 3 2 | 74 | | 0.909663 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029081 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028261 |
| 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022325
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= 0.438913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364110 9.907924
2 0.439018 11.946277
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= 0.439018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364110 9.907925
2 0.439018 11.946276
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.819178978475747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7795 %
Double Excitation Contribution (+/-): 0.2660 % / 0.9545 %
||T1||/||T2|| : 8.9964
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 | | 0.946938 |
| 1 2 | 2 2 | 73 | | -0.217451 |
| 1 2 | 4 2 | 75 | | 0.200021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037968 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025072 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1078 %
Double Excitation Contribution (+/-): 0.1606 % / 0.7316 %
||T1||/||T2|| : 10.5397
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 | | 0.227150 |
| 1 2 | 2 2 | 73 | | 0.875388 |
| 1 2 | 3 2 | 74 | | -0.364631 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018891
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364169 9.909548
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.894027366478156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.2646 % / 0.9508 %
||T1||/||T2|| : 9.0155
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 | | 0.946981 |
| 1 2 | 2 2 | 73 | | -0.217409 |
| 1 2 | 4 2 | 75 | | 0.199994 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037855 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024965 |
| 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
*******************************************************************************
--------------------------
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= 0.578334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3775875927 10.2746810585
2 0.4771887817 12.9849672796
3 0.5761373239 15.6774940785
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.880608973714914
@@ 3 2 -459.781007784737596
@@ 3 3 -459.682059242532375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6588 %
Double Excitation Contribution : 4.3412 %
||T1||/||T2|| : 4.6942
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 | | 0.959411 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041694 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.045022 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.065328 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1298 %
Double Excitation Contribution : 3.8702 %
||T1||/||T2|| : 4.9838
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 | | 0.910760 |
| 1 3 | 3 2 | 82 | | -0.278107 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.039400 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062772 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2507 %
Double Excitation Contribution : 4.7493 %
||T1||/||T2|| : 4.4784
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 | | 0.293552 |
| 1 3 | 3 2 | 82 | | 0.921517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045802 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055013 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043586
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= 0.576137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377588 10.274705
2 0.477191 12.985021
3 0.576139 15.677534
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.682057780612183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6588 %
Double Excitation Contribution : 4.3412 %
||T1||/||T2|| : 4.6942
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 | | 0.959412 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041694 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.045022 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.065329 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1298 %
Double Excitation Contribution : 3.8702 %
||T1||/||T2|| : 4.9838
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 | | 0.910761 |
| 1 3 | 3 2 | 82 | | -0.278106 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.039400 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062772 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2507 %
Double Excitation Contribution : 4.7493 %
||T1||/||T2|| : 4.4784
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 | | 0.293548 |
| 1 3 | 3 2 | 82 | | 0.921518 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045802 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055013 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043586
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= 0.477191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377683 10.277290
2 0.477300 12.987982
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= 0.477300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377683 10.277289
2 0.477299 12.987979
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 -459.780897088786844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6860 %
Double Excitation Contribution : 4.3140 %
||T1||/||T2|| : 4.7096
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 | | 0.959571 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041583 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044798 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.064907 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1435 %
Double Excitation Contribution : 3.8565 %
||T1||/||T2|| : 4.9930
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 | | 0.910846 |
| 1 3 | 3 2 | 82 | | -0.278101 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062576 |
| 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039276
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377776 10.279806
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.880420643162040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7107 %
Double Excitation Contribution : 4.2893 %
||T1||/||T2|| : 4.7238
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 | | 0.959708 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041482 |
| 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044597 |
| 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.064522 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.084809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041421
*******************************************************************************
--------------------------
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= 0.564050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3640097067 9.9052079862
2 0.4389130121 11.9434306072
3 0.5624355766 15.3046505682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.894186859701392
@@ 3 2 -459.819283554332344
@@ 3 3 -459.695760989841972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution (+/-): 0.2685 % / 0.9617 %
||T1||/||T2|| : 8.9603
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 | | 0.946857 |
| 1 3 | 2 2 | 81 | | -0.217541 |
| 1 3 | 4 2 | 83 | | 0.200059 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031746 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038195 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7349 %
||T1||/||T2|| : 10.5141
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 | | 0.227189 |
| 1 3 | 2 2 | 81 | | 0.875358 |
| 1 3 | 3 2 | 82 | | -0.364622 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7540 %
Double Excitation Contribution (+/-): 0.2383 % / 1.0077 %
||T1||/||T2|| : 8.9026
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 | | 0.371787 |
| 1 3 | 3 2 | 82 | | 0.909662 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024364 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028261 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022325
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= 0.562436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364009 9.905183
2 0.438913 11.943439
3 0.562435 15.304639
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 -459.695761408931787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution (+/-): 0.2685 % / 0.9617 %
||T1||/||T2|| : 8.9603
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 | | 0.946859 |
| 1 3 | 2 2 | 81 | | -0.217534 |
| 1 3 | 4 2 | 83 | | 0.200058 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031746 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038195 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7349 %
||T1||/||T2|| : 10.5141
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 | | 0.227181 |
| 1 3 | 2 2 | 81 | | 0.875360 |
| 1 3 | 3 2 | 82 | | -0.364622 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7540 %
Double Excitation Contribution (+/-): 0.2383 % / 1.0077 %
||T1||/||T2|| : 8.9026
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 | | 0.371785 |
| 1 3 | 3 2 | 82 | | 0.909663 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024364 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028261 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022325
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= 0.438913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364110 9.907924
2 0.439018 11.946277
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= 0.439018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364110 9.907925
2 0.439018 11.946276
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.819178978475747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7795 %
Double Excitation Contribution (+/-): 0.2660 % / 0.9545 %
||T1||/||T2|| : 8.9964
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 | | 0.946938 |
| 1 3 | 2 2 | 81 | | -0.217451 |
| 1 3 | 4 2 | 83 | | 0.200021 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031502 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037968 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1078 %
Double Excitation Contribution (+/-): 0.1606 % / 0.7316 %
||T1||/||T2|| : 10.5397
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 | | 0.227150 |
| 1 3 | 2 2 | 81 | | 0.875388 |
| 1 3 | 3 2 | 82 | | -0.364631 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018891
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.364110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364169 9.909548
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.894027366478156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.2646 % / 0.9508 %
||T1||/||T2|| : 9.0155
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 | | 0.946981 |
| 1 3 | 2 2 | 81 | | -0.217409 |
| 1 3 | 4 2 | 83 | | 0.199994 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031385 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037855 |
| 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
*******************************************************************************
--------------------------
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= 0.652922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6093951244 16.5824848649
2 0.6121318320 16.6569544664
3 0.6523386704 17.7510381948
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.648801442068361
@@ 4 2 -459.646064734487254
@@ 4 3 -459.605857896056250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5916 %
Double Excitation Contribution : 4.4084 %
||T1||/||T2|| : 4.6566
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 | | 0.689463 |
| 3 2 | 1 2 | 31 | | 0.689463 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061096 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052381 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061096 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7917 %
Double Excitation Contribution : 4.2083 %
||T1||/||T2|| : 4.7710
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 | | 0.688687 |
| 3 2 | 1 2 | 31 | | -0.688687 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049769 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049769 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049769 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
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 | | 0.690387 |
| 3 2 | 2 2 | 32 | | -0.690387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009644 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009644 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010438 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010438 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.008260 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.008260 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018106 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008186 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014160 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.037620 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.009499 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009775 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.037620 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009775 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015793 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.009655 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.024711 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008068 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019669 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.024711 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019669 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.037620 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.024711 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009775 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019669 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018106 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015793 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008186 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.009655 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014160 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.037620 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.024711 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.009499 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008068 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009775 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019669 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.011459 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.013599 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008163 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016085 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.011459 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.011459 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.013599 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.013599 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.011459 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.013599 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008163 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016085 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008163 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008163 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016085 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016085 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.025330 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015127 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.025330 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.008269 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017792 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013267 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008298 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012238 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.018891 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012471 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016839 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.018891 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011187 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012471 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022912 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010247 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017792 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.025330 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.018891 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012471 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008686 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015977 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.025636 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017022 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017792 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010923 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.008458 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.014383 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011383 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014576 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017792 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016839 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008686 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015977 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015127 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.025330 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.018891 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011187 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012471 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.008269 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017792 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.008458 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.014383 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011383 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014576 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017792 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012238 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.025636 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017022 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017792 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010923 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022912 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010247 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013267 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008298 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.007773
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= 0.652339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609396 16.582499
2 0.612132 16.656966
3 0.652339 17.751051
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 -459.605857415246192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5916 %
Double Excitation Contribution : 4.4084 %
||T1||/||T2|| : 4.6566
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 | | 0.689463 |
| 3 2 | 1 2 | 31 | | 0.689463 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061096 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052381 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061096 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7917 %
Double Excitation Contribution : 4.2083 %
||T1||/||T2|| : 4.7710
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 | | 0.688687 |
| 3 2 | 1 2 | 31 | | -0.688687 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049769 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049769 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049769 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2236 %
Double Excitation Contribution : 3.7764 %
||T1||/||T2|| : 5.0478
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 | | 0.690387 |
| 3 2 | 2 2 | 32 | | -0.690387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009644 |
| 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009644 |
| 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010438 |
| 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010438 |
| 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.008260 |
| 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.008260 |
| 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018106 |
| 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008186 |
| 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014160 |
| 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.037620 |
| 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.009499 |
| 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009775 |
| 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.037620 |
| 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009775 |
| 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015793 |
| 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.009655 |
| 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.024711 |
| 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008068 |
| 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019669 |
| 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.024711 |
| 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019669 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.037620 |
| 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.024711 |
| 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009775 |
| 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019669 |
| 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018106 |
| 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015793 |
| 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008186 |
| 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.009655 |
| 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014160 |
| 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.037620 |
| 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.024711 |
| 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.009499 |
| 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008068 |
| 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009775 |
| 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019669 |
| 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.011459 |
| 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.013599 |
| 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008163 |
| 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016085 |
| 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.011459 |
| 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.011459 |
| 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.013599 |
| 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.013599 |
| 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.011459 |
| 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.013599 |
| 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008163 |
| 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016085 |
| 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008163 |
| 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008163 |
| 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016085 |
| 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016085 |
| 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.025330 |
| 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015127 |
| 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.025330 |
| 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.008269 |
| 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017792 |
| 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013267 |
| 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008298 |
| 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012238 |
| 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.018891 |
| 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012471 |
| 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016839 |
| 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.018891 |
| 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011187 |
| 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012471 |
| 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022912 |
| 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010247 |
| 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017792 |
| 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.025330 |
| 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.018891 |
| 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012471 |
| 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008686 |
| 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015977 |
| 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.025636 |
| 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017022 |
| 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017792 |
| 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010923 |
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.008458 |
| 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.014383 |
| 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011383 |
| 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014576 |
| 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017792 |
| 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016839 |
| 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008686 |
| 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015977 |
| 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015127 |
| 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.025330 |
| 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.018891 |
| 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011187 |
| 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012471 |
| 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.008269 |
| 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017792 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.008458 |
| 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.014383 |
| 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011383 |
| 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014576 |
| 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017792 |
| 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012238 |
| 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.025636 |
| 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017022 |
| 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017792 |
| 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010923 |
| 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022912 |
| 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010247 |
| 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013267 |
| 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008298 |
| 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.007773
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= 0.612132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609442 16.583770
2 0.612173 16.658063
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.646024008919198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6011 %
Double Excitation Contribution : 4.3989 %
||T1||/||T2|| : 4.6618
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 | | 0.689497 |
| 3 2 | 1 2 | 31 | | 0.689497 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061031 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052298 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061031 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041947
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 : 95.7992 %
Double Excitation Contribution : 4.2008 %
||T1||/||T2|| : 4.7754
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 | | 0.688715 |
| 3 2 | 1 2 | 31 | | -0.688715 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049703 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049703 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049703 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040992
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609445 16.583834
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 -459.648751857448588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6011 %
Double Excitation Contribution : 4.3989 %
||T1||/||T2|| : 4.6618
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 | | 0.689497 |
| 3 2 | 1 2 | 31 | | 0.689497 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061031 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052298 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061031 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041947
*******************************************************************************
--------------------------
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= 0.624139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5924244541 16.1206894373
2 0.6135752953 16.6962331027
3 0.6240809230 16.9821057739
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.665772112289631
@@ 4 2 -459.644621271118922
@@ 4 3 -459.634115643438008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1773 % / 0.8468 %
||T1||/||T2|| : 9.8311
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 | | 0.697918 |
| 3 2 | 1 2 | 31 | | 0.697918 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023268 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7069 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0957 %
||T1||/||T2|| : 8.7368
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 | | 0.700287 |
| 3 2 | 1 2 | 31 | | -0.700287 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029217 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2020 %
Double Excitation Contribution (+/-): 0.1269 % / 0.6712 %
||T1||/||T2|| : 11.1495
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 | | 0.696377 |
| 3 2 | 2 2 | 32 | | 0.696377 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018933 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017866
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= 0.624081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592424 16.120690
2 0.613575 16.696233
3 0.624081 16.982106
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 -459.634115621311992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1773 % / 0.8468 %
||T1||/||T2|| : 9.8311
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 | | 0.697918 |
| 3 2 | 1 2 | 31 | | 0.697918 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023268 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7069 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0957 %
||T1||/||T2|| : 8.7368
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 | | 0.700287 |
| 3 2 | 1 2 | 31 | | -0.700287 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029217 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2020 %
Double Excitation Contribution (+/-): 0.1269 % / 0.6712 %
||T1||/||T2|| : 11.1495
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 | | 0.696377 |
| 3 2 | 2 2 | 32 | | 0.696377 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018933 |
| 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017866
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= 0.613575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592425 16.120713
2 0.613576 16.696241
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 -459.644620982711558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1773 % / 0.8468 %
||T1||/||T2|| : 9.8311
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 | | 0.697918 |
| 3 2 | 1 2 | 31 | | 0.697918 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023268 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7069 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0957 %
||T1||/||T2|| : 8.7368
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 | | 0.700287 |
| 3 2 | 1 2 | 31 | | -0.700287 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029217 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022743
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592452 16.121431
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.665744861271946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.1770 % / 0.8457 %
||T1||/||T2|| : 9.8378
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 | | 0.697924 |
| 3 2 | 1 2 | 31 | | 0.697924 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023240 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020226
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9863391803
Total MP2 energy: -460.2321406504
Total CC2 energy: -460.2328920256
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5615851 | 15.28151 | 123253.681 | 96.46 |
| ^1A1 | 2 | 0.6163400 | 16.77147 | 135271.000 | 97.96 |
| ^1A1 | 3 | 0.6559564 | 17.84948 | 143965.793 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5316621 | 14.46726 | 116686.333 | 99.14 |
| ^3A1 | 2 | 0.5708018 | 15.53231 | 125276.523 | 99.47 |
| ^3A1 | 3 | 0.5854875 | 15.93192 | 128499.642 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3813595 | 10.37732 | 83698.734 | 97.16 |
| ^1B1 | 2 | 0.4830348 | 13.14404 | 106013.877 | 97.69 |
| ^1B1 | 3 | 0.5834974 | 15.87777 | 128062.875 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3671361 | 9.99028 | 80577.054 | 99.15 |
| ^3B1 | 2 | 0.4425927 | 12.04356 | 97137.871 | 99.42 |
| ^3B1 | 3 | 0.5680426 | 15.45723 | 124670.946 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3813595 | 10.37732 | 83698.734 | 97.16 |
| ^1B2 | 2 | 0.4830348 | 13.14404 | 106013.877 | 97.69 |
| ^1B2 | 3 | 0.5834974 | 15.87777 | 128062.875 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3671361 | 9.99028 | 80577.054 | 99.15 |
| ^3B2 | 2 | 0.4425927 | 12.04356 | 97137.871 | 99.42 |
| ^3B2 | 3 | 0.5680426 | 15.45723 | 124670.946 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6163402 | 16.77147 | 135271.047 | 97.54 |
| ^1A2 | 2 | 0.6192382 | 16.85033 | 135907.064 | 97.66 |
| ^1A2 | 3 | 0.6603170 | 17.96814 | 144922.818 | 97.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5970619 | 16.24688 | 131039.940 | 99.36 |
| ^3A2 | 2 | 0.6210034 | 16.89836 | 136294.502 | 99.26 |
| ^3A2 | 3 | 0.6284476 | 17.10093 | 137928.306 | 99.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6713069304
2 ^1A1 -459.6165519946
3 ^1A1 -459.5769356021
1 ^3A1 -459.7012299690
2 ^3A1 -459.6620901832
3 ^3A1 -459.6474045728
1 ^1B1 -459.8515325319
2 ^1B1 -459.7498572550
3 ^1B1 -459.6493946297
1 ^3B1 -459.8657559484
2 ^3B1 -459.7902993146
3 ^3B1 -459.6648493933
1 ^1B2 -459.8515325319
2 ^1B2 -459.7498572550
3 ^1B2 -459.6493946297
1 ^3B2 -459.8657559484
2 ^3B2 -459.7902993146
3 ^3B2 -459.6648493933
1 ^1A2 -459.6165517816
2 ^1A2 -459.6136538724
3 ^1A2 -459.5725750734
1 ^3A2 -459.6358301205
2 ^3A2 -459.6118885775
3 ^3A2 -459.6044444149
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.2328920256
Total CCSD energy: -460.2500600271
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5562196 | 15.13550 | 122076.082 | 94.97 |
| ^1A1 | 2 | 0.6113264 | 16.63504 | 134170.636 | 96.85 |
| ^1A1 | 3 | 0.6479525 | 17.63168 | 142209.138 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5270213 | 14.34098 | 115667.802 | 98.81 |
| ^3A1 | 2 | 0.5687897 | 15.47755 | 124834.900 | 99.30 |
| ^3A1 | 3 | 0.5814516 | 15.82210 | 127613.878 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3796194 | 10.32997 | 83316.833 | 96.35 |
| ^1B1 | 2 | 0.4786100 | 13.02364 | 105042.743 | 96.55 |
| ^1B1 | 3 | 0.5783339 | 15.73726 | 126929.608 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3654998 | 9.94575 | 80217.928 | 98.97 |
| ^3B1 | 2 | 0.4395939 | 11.96196 | 96479.717 | 99.21 |
| ^3B1 | 3 | 0.5640498 | 15.34858 | 123794.626 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3796194 | 10.32997 | 83316.833 | 96.35 |
| ^1B2 | 2 | 0.4786100 | 13.02364 | 105042.743 | 96.55 |
| ^1B2 | 3 | 0.5783339 | 15.73726 | 126929.608 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3654998 | 9.94575 | 80217.928 | 98.97 |
| ^3B2 | 2 | 0.4395939 | 11.96196 | 96479.717 | 99.21 |
| ^3B2 | 3 | 0.5640498 | 15.34858 | 123794.626 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6113263 | 16.63503 | 134170.614 | 96.21 |
| ^1A2 | 2 | 0.6139098 | 16.70534 | 134737.631 | 96.38 |
| ^1A2 | 3 | 0.6529225 | 17.76692 | 143299.918 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5938518 | 16.15953 | 130335.395 | 99.12 |
| ^3A2 | 2 | 0.6150466 | 16.73627 | 134987.128 | 98.90 |
| ^3A2 | 3 | 0.6241392 | 16.98369 | 136982.724 | 99.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6938404672
2 ^1A1 -459.6387336231
3 ^1A1 -459.6021075122
1 ^3A1 -459.7230387363
2 ^3A1 -459.6812703683
3 ^3A1 -459.6686084129
1 ^1B1 -459.8704405995
2 ^1B1 -459.7714500683
3 ^1B1 -459.6717261730
1 ^3B1 -459.8845602501
2 ^3B1 -459.8104660866
3 ^3B1 -459.6860102037
1 ^1B2 -459.8704405995
2 ^1B2 -459.7714500683
3 ^1B2 -459.6717261730
1 ^3B2 -459.8845602501
2 ^3B2 -459.8104660866
3 ^3B2 -459.6860102037
1 ^1A2 -459.6387337241
2 ^1A2 -459.6361502046
3 ^1A2 -459.5971375532
1 ^3A2 -459.6562082652
2 ^3A2 -459.6350134100
3 ^3A2 -459.6259208059
Total SCF energy: -459.9863391803
Total RSTAR energy: -460.2500600271
Total CC3 energy: -460.2581965664
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5538074 | 15.06987 | 121546.670 | 93.80 |
| ^1A1 | 2 | 0.6094475 | 16.58391 | 133758.270 | 96.35 |
| ^1A1 | 3 | 0.6463697 | 17.58861 | 141861.753 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5257021 | 14.30508 | 115378.263 | 98.54 |
| ^3A1 | 2 | 0.5680557 | 15.45758 | 124673.816 | 99.19 |
| ^3A1 | 3 | 0.5809088 | 15.80733 | 127494.737 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3777759 | 10.27981 | 82912.231 | 95.71 |
| ^1B1 | 2 | 0.4772995 | 12.98798 | 104755.126 | 96.14 |
| ^1B1 | 3 | 0.5761388 | 15.67753 | 126447.846 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3641692 | 9.90955 | 79925.900 | 98.78 |
| ^3B1 | 2 | 0.4390176 | 11.94628 | 96353.222 | 99.11 |
| ^3B1 | 3 | 0.5624352 | 15.30464 | 123440.248 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3777759 | 10.27981 | 82912.231 | 95.71 |
| ^1B2 | 2 | 0.4772995 | 12.98798 | 104755.126 | 96.14 |
| ^1B2 | 3 | 0.5761388 | 15.67753 | 126447.846 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3641692 | 9.90955 | 79925.900 | 98.78 |
| ^3B2 | 2 | 0.4390176 | 11.94628 | 96353.222 | 99.11 |
| ^3B2 | 3 | 0.5624352 | 15.30464 | 123440.248 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6094447 | 16.58383 | 133757.652 | 95.60 |
| ^1A2 | 2 | 0.6121726 | 16.65806 | 134356.345 | 95.80 |
| ^1A2 | 3 | 0.6523392 | 17.75105 | 143171.893 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5924517 | 16.12143 | 130028.118 | 98.98 |
| ^3A2 | 2 | 0.6135756 | 16.69624 | 134664.274 | 98.71 |
| ^3A2 | 3 | 0.6240809 | 16.98211 | 136969.934 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7043891824
2 ^1A1 -459.6487490387
3 ^1A1 -459.6118268557
1 ^3A1 -459.7324945133
2 ^3A1 -459.6901408563
3 ^3A1 -459.6772877947
1 ^1B1 -459.8804206432
2 ^1B1 -459.7808970888
3 ^1B1 -459.6820577806
1 ^3B1 -459.8940273665
2 ^3B1 -459.8191789785
3 ^3B1 -459.6957614089
1 ^1B2 -459.8804206432
2 ^1B2 -459.7808970888
3 ^1B2 -459.6820577806
1 ^3B2 -459.8940273665
2 ^3B2 -459.8191789785
3 ^3B2 -459.6957614089
1 ^1A2 -459.6487518574
2 ^1A2 -459.6460240089
3 ^1A2 -459.6058574152
1 ^3A2 -459.6657448613
2 ^3A2 -459.6446209827
3 ^3A2 -459.6341156213
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4292.867 1095.287
Date and time (Linux) : Thu Jan 16 09:30:35 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 11 minutes 33 seconds
Total wall time used in DALTON: 18 minutes 15 seconds
Date and time (Linux) : Thu Jan 16 09:30:35 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink