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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:35:01 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 0.06443056 Isotope 1
1 : 0.00000000 0.00000000 -2.23556944 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.451120 0.000000 1.000000 0.000000
IC 1.451120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 348268.19 MHz ( 11.616976 cm-1)
@ Nuclear repulsion energy : 7.391304347826 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.14024993 -2.89822604 -9.66744146
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
-0.278005 -0.222224 -0.110989 -0.018582
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:35:01 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.002522876 1.41D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003320
@ MULPOP H 0.16; Cl -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.098126214 2.87D-01 -9.56D-02 5 2 2 0
Virial theorem: -V/T = 1.999108
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.104546826 7.84D-02 -6.42D-03 5 2 2 0
Virial theorem: -V/T = 2.000091
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.105221417 2.03D-02 -6.75D-04 5 2 2 0
Virial theorem: -V/T = 1.999831
@ MULPOP H 0.14; Cl -0.14;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.105296001 3.72D-03 -7.46D-05 5 2 2 0
Virial theorem: -V/T = 1.999855
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.105298426 8.59D-04 -2.43D-06 5 2 2 0
Virial theorem: -V/T = 1.999856
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.105298524 2.19D-04 -9.78D-08 5 2 2 0
Virial theorem: -V/T = 1.999858
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.105298532 4.45D-05 -8.10D-09 5 2 2 0
Virial theorem: -V/T = 1.999858
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.105298532 3.24D-06 -2.67D-10 5 2 2 0
Virial theorem: -V/T = 1.999858
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.105298532 5.11D-07 -9.09D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.105298532487 5.11D-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 -104.84651524 -10.57221717 -8.03960187 -1.12778980 -0.63621483
0.13053875 0.31247758 0.38223764 0.56301053 0.65669844
0.93074469 1.43949985 1.53142919 1.71106438 2.09458069
2.23572350 2.32899853 2.33358915 3.23341564 3.62047677
4.15989177 4.55418654 4.98446896 5.13683555 6.53599808
2 B1 -8.03708082 -0.47731626 0.43244200 0.56672535 1.09718331
1.73152692 2.18694488 2.40622597 2.62524797 3.96544534
4.32921190 4.53946607
3 B2 -8.03708082 -0.47731626 0.43244200 0.56672535 1.09718331
1.73152692 2.18694488 2.40622597 2.62524797 3.96544534
4.32921190 4.53946607
4 A2 0.65669844 2.23572350 2.33358915 3.62047677
E(LUMO) : 0.13053875 au (symmetry 1)
- E(HOMO) : -0.47731626 au (symmetry 3)
------------------------------------------
gap : 0.60785501 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.105298532487
@ Nuclear repulsion: 7.391304347826
@ Electronic energy: -467.496602880313
@ Final gradient norm: 0.000000510582
Date and time (Linux) : Thu Jan 16 08:35:01 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0014 -0.0019 0.4158 0.6528 -0.3682 -0.0252
2 H :s 0.0000 0.0013 0.0023 -0.1058 -0.0502 0.1784 1.6134
3 H :s 0.0000 0.0001 0.0006 -0.1448 -0.1830 -2.0171 -0.5942
4 H :pz -0.0000 0.0000 0.0001 0.0132 0.0136 0.0106 0.0147
5 H :pz -0.0000 0.0004 0.0008 0.0174 0.0237 -0.1177 -0.0374
6 H :dxx -0.0000 -0.0000 -0.0000 0.0005 -0.0020 -0.0145 -0.0684
7 H :dyy -0.0000 -0.0000 -0.0000 0.0005 -0.0020 -0.0145 -0.0684
8 H :dzz 0.0000 0.0002 0.0002 0.0033 0.0012 -0.0314 -0.0625
9 Cl :s 1.0000 0.0007 0.0001 -0.0019 0.0002 -0.0158 0.0072
10 Cl :s -0.0001 -0.9949 0.0039 -0.0203 -0.0062 -0.0929 0.0312
11 Cl :s -0.0005 0.0102 -0.0031 0.8807 -0.3194 0.0916 -0.0179
12 Cl :s 0.0000 -0.0050 -0.0009 0.0056 0.0095 -0.1860 0.1852
13 Cl :s 0.0002 0.0029 0.0009 -0.0279 -0.1737 2.1095 -1.0904
14 Cl :pz -0.0000 0.0046 1.0066 0.0195 0.0401 0.1443 -0.2388
15 Cl :pz 0.0001 0.0030 0.0251 -0.0709 -0.6731 0.1470 -0.6934
16 Cl :pz 0.0000 -0.0003 -0.0087 -0.0167 -0.0401 -0.2236 0.3498
17 Cl :pz -0.0000 -0.0014 -0.0112 0.0157 0.0561 -1.1155 1.2658
18 Cl :dxx 0.0001 -0.0010 0.0005 -0.0014 -0.0103 -0.0135 -0.0066
19 Cl :dyy 0.0001 -0.0010 0.0005 -0.0014 -0.0103 -0.0135 -0.0066
20 Cl :dzz 0.0001 -0.0016 -0.0001 0.0143 0.0281 -0.0329 0.1036
21 Cl :dxx 0.0000 -0.0021 0.0001 0.0015 -0.0007 -0.1629 0.0951
22 Cl :dyy 0.0000 -0.0021 0.0001 0.0015 -0.0007 -0.1629 0.0951
23 Cl :dzz 0.0000 -0.0020 -0.0003 0.0091 0.0300 -0.1181 0.2347
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0007 0.0011 -0.0254 0.0474
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0007 0.0011 -0.0254 0.0474
26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0031 -0.0067 -0.0386 0.0372
Orbital 8 9 10 11 12 13 14
1 H :s 0.0704 0.3950 0.0000 -0.7643 1.1264 2.2626 4.3913
2 H :s -0.1544 -0.4834 -0.0000 2.2371 2.5245 0.6537 -5.9776
3 H :s 0.6676 -2.8401 -0.0000 0.0410 -0.2961 0.7868 -1.9742
4 H :pz 0.0097 -0.0270 -0.0000 0.0526 -0.0198 -0.0438 0.0811
5 H :pz -0.1270 -0.6822 -0.0000 -0.4793 2.2197 2.2785 -1.4438
6 H :dxx -0.0010 0.0096 -0.0038 -0.0790 0.0407 0.1101 0.3103
7 H :dyy -0.0010 0.0096 0.0038 -0.0790 0.0407 0.1101 0.3103
8 H :dzz 0.0005 -0.0766 -0.0000 -0.0579 0.1541 0.2041 0.2218
9 Cl :s 0.0272 -0.0459 0.0000 0.0108 0.1056 -0.1634 0.0750
10 Cl :s 0.0959 -0.2609 0.0000 0.0359 0.9972 -1.3388 0.5691
11 Cl :s 0.4048 -0.7649 0.0000 -0.0152 2.9186 -3.6098 1.3457
12 Cl :s 1.3550 -1.2211 -0.0000 0.4836 -2.2228 1.6819 -0.4603
13 Cl :s -6.1287 7.6034 0.0000 -2.2543 3.4209 -5.3420 2.0833
14 Cl :pz 0.5052 0.7878 -0.0000 -0.3681 0.9711 1.2537 1.8113
15 Cl :pz 2.1459 3.3136 -0.0000 -1.1985 3.8391 4.5967 5.6152
16 Cl :pz -0.7150 -1.1477 0.0000 0.5248 -1.0371 -1.5357 -3.0720
17 Cl :pz -1.2455 -3.6386 0.0000 1.3670 -0.7361 -0.5487 -3.4411
18 Cl :dxx 0.2090 -0.1767 -0.0815 0.1288 -0.4146 0.2948 -0.1364
19 Cl :dyy 0.2090 -0.1767 0.0815 0.1288 -0.4146 0.2948 -0.1364
20 Cl :dzz 0.2236 -0.1395 -0.0000 -0.0306 -0.3727 0.2920 0.0434
21 Cl :dxx 0.9792 -1.0196 -0.4464 0.6306 -1.3752 1.4819 -0.3498
22 Cl :dyy 0.9792 -1.0196 0.4464 0.6306 -1.3752 1.4819 -0.3498
23 Cl :dzz 1.0868 -0.6097 -0.0000 -0.1816 -2.7523 0.1903 -0.0665
24 Cl :fxxz -0.0818 -0.1219 0.0041 0.0610 -0.0197 -0.0845 -0.3437
25 Cl :fyyz -0.0818 -0.1219 -0.0041 0.0610 -0.0197 -0.0845 -0.3437
26 Cl :fzzz -0.0859 -0.1827 -0.0000 0.0580 0.0562 -0.0467 -0.5118
Orbital 15
1 H :s -4.6042
2 H :s 10.2183
3 H :s 0.8834
4 H :pz -0.0833
5 H :pz 3.3287
6 H :dxx -0.2992
7 H :dyy -0.2992
8 H :dzz -0.3335
9 Cl :s -0.0836
10 Cl :s -0.5432
11 Cl :s -1.0327
12 Cl :s -1.0926
13 Cl :s 2.1028
14 Cl :pz 5.9568
15 Cl :pz 19.7721
16 Cl :pz -8.4898
17 Cl :pz -7.2227
18 Cl :dxx -0.0605
19 Cl :dyy -0.0605
20 Cl :dzz -0.2061
21 Cl :dxx -0.5988
22 Cl :dyy -0.5988
23 Cl :dzz -2.1662
24 Cl :fxxz -0.7770
25 Cl :fyyz -0.7770
26 Cl :fzzz -0.8074
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0067 -0.0061 0.0335 -0.1014 0.0008 0.1274
2 H :px 0.0000 -0.0258 0.0211 -0.4761 1.3885 -0.1322 0.1003
3 H :dxz 0.0001 -0.0035 0.0006 0.0027 0.0333 -0.0166 0.1548
4 Cl :px -1.0058 0.0109 1.2861 0.0840 -0.1414 3.9002 -0.0060
5 Cl :px -0.0183 -0.9350 5.0534 0.3594 -0.5768 12.3267 -0.0556
6 Cl :px 0.0083 -0.0148 -1.8022 -0.1149 0.1870 -6.0185 0.0021
7 Cl :px 0.0087 -0.0406 -3.3980 -0.0004 -0.1914 -5.4104 -0.0018
8 Cl :dxz 0.0005 0.0063 -0.0078 0.1572 0.1103 0.0050 -1.0972
9 Cl :dxz -0.0002 0.0111 0.0049 0.6035 0.9582 -0.0806 0.9126
10 Cl :fxxx 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
11 Cl :fxyy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
12 Cl :fxzz 0.0013 -0.0055 -0.1990 -0.0082 0.0063 -0.7268 0.1859
Orbital 8 9 10 11 12
1 H :px -0.0000 0.1523 1.2757 -0.1246 0.1870
2 H :px -0.0000 -0.7685 -0.8521 0.4833 0.6725
3 H :dxz 0.0000 0.0415 -0.1665 0.5501 1.2301
4 Cl :px 0.0000 0.2672 -0.4378 -2.8231 0.9590
5 Cl :px 0.0000 0.8354 -1.7763 -11.5867 4.1887
6 Cl :px -0.0000 -0.4121 0.5910 3.5864 -1.1484
7 Cl :px -0.0000 -0.1342 0.9002 4.5986 -1.7846
8 Cl :dxz -0.0000 0.5884 0.0660 0.0698 0.2140
9 Cl :dxz 0.0000 -0.7776 -0.1888 0.3232 0.5904
10 Cl :fxxx -0.2041 -0.1872 0.1846 1.0101 -0.3337
11 Cl :fxyy 0.6124 -0.1872 0.1846 1.0101 -0.3337
12 Cl :fxzz -0.0000 0.5734 0.0411 0.7397 -0.9464
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0067 -0.0061 0.0335 -0.1014 0.0008 0.1274
2 H :py 0.0000 -0.0258 0.0211 -0.4761 1.3885 -0.1322 0.1003
3 H :dyz 0.0001 -0.0035 0.0006 0.0027 0.0333 -0.0166 0.1548
4 Cl :py -1.0058 0.0109 1.2861 0.0840 -0.1414 3.9002 -0.0060
5 Cl :py -0.0183 -0.9350 5.0534 0.3594 -0.5768 12.3267 -0.0556
6 Cl :py 0.0083 -0.0148 -1.8022 -0.1149 0.1870 -6.0185 0.0021
7 Cl :py 0.0087 -0.0406 -3.3980 -0.0004 -0.1914 -5.4104 -0.0018
8 Cl :dyz 0.0005 0.0063 -0.0078 0.1572 0.1103 0.0050 -1.0972
9 Cl :dyz -0.0002 0.0111 0.0049 0.6035 0.9582 -0.0806 0.9126
10 Cl :fxxy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
11 Cl :fyyy 0.0014 -0.0009 -0.2011 -0.0133 0.0142 -0.7107 -0.0540
12 Cl :fyzz 0.0013 -0.0055 -0.1990 -0.0082 0.0063 -0.7268 0.1859
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1523 1.2757 -0.1246 0.1870
2 H :py -0.0000 -0.7685 -0.8521 0.4833 0.6725
3 H :dyz 0.0000 0.0415 -0.1665 0.5501 1.2301
4 Cl :py 0.0000 0.2672 -0.4378 -2.8231 0.9590
5 Cl :py 0.0000 0.8354 -1.7763 -11.5867 4.1887
6 Cl :py -0.0000 -0.4121 0.5910 3.5864 -1.1484
7 Cl :py -0.0000 -0.1342 0.9002 4.5986 -1.7846
8 Cl :dyz 0.0000 0.5884 0.0660 0.0698 0.2140
9 Cl :dyz -0.0000 -0.7776 -0.1888 0.3232 0.5904
10 Cl :fxxy 0.6124 -0.1872 0.1846 1.0101 -0.3337
11 Cl :fyyy -0.2041 -0.1872 0.1846 1.0101 -0.3337
12 Cl :fyzz -0.0000 0.5734 0.0411 0.7397 -0.9464
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0076 0.0080 -0.2039 1.0204
2 Cl :dxy 0.1630 -1.2358 -0.0061 0.0528
3 Cl :dxy 0.8929 0.8675 0.0452 -0.1907
4 Cl :fxyz -0.0082 0.0041 0.9336 0.4307
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:35:01 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8465
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5722
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0396
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0371
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0371
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.3090405252908681
Iter. 1: Coupled cluster CC2 energy : -460.3090203204965860
Iter. 2: Coupled cluster CC2 energy : -460.3095481258988002
Iter. 3: Coupled cluster CC2 energy : -460.3095987416635353
Iter. 4: Coupled cluster CC2 energy : -460.3095936817979350
Iter. 5: Coupled cluster CC2 energy : -460.3095934167860150
Iter. 6: Coupled cluster CC2 energy : -460.3095935304129966
Iter. 7: Coupled cluster CC2 energy : -460.3095935007683011
Iter. 8: Coupled cluster CC2 energy : -460.3095935033663864
CC2 energy converged to within 0.10D-07 is -460.309593503366
Final 2-norm of the CC vector function: 5.45914247D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052985325
Total MP2 energy: -460.3090405253
Total CC2 energy: -460.3095935034
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4930220875 13.4158134480
2 0.6113656095 16.6361044928
3 0.6360806376 17.3086346173
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.816571415827866
@@ 1 2 -459.698227893870126
@@ 1 3 -459.673512865800774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9523 %
Double Excitation Contribution : 3.0477 %
||T1||/||T2|| : 5.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.951932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.042151 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.043327 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051897 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.042355 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.041735 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.042355 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.041735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8538 %
Double Excitation Contribution : 2.1462 %
||T1||/||T2|| : 6.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.696219 |
| 3 3 | 1 1 | 53 | | -0.696219 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041953 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1222 %
Double Excitation Contribution : 2.8778 %
||T1||/||T2|| : 5.8093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.834565 |
| 2 2 | 2 1 | 44 | | -0.327294 |
| 3 3 | 2 1 | 54 | | -0.327294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.046762 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.040110 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.040110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033928
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4147524510 11.2859882953
2 0.5610639163 15.2673257937
3 0.5760210283 15.6743295136
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.894841052399215
@@ 1 2 -459.748529587032294
@@ 1 3 -459.733572475083577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3292 %
Double Excitation Contribution (+/-): 0.1848 % / 0.4860 %
||T1||/||T2|| : 12.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.881287 |
| 1 1 | 2 2 | 23 | | -0.377814 |
| 1 1 | 4 2 | 25 | | -0.232226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.019730 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018091 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5162 %
Double Excitation Contribution (+/-): 0.1891 % / 0.2946 %
||T1||/||T2|| : 14.3428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.679288 |
| 3 3 | 1 1 | 53 | | 0.679288 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3456 %
Double Excitation Contribution (+/-): 0.1878 % / 0.4666 %
||T1||/||T2|| : 12.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.321935 |
| 1 1 | 2 2 | 23 | | 0.597826 |
| 2 2 | 2 1 | 44 | | 0.478795 |
| 3 3 | 2 1 | 54 | | 0.478795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005366 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.011246 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005165 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.005710 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005285 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.003609 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.010782 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | 0.008767 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004773 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006804 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005045 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.004158 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005856 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.005357 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.007376 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.006974 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | -0.003749 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.011947 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004565 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005595 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | 0.006895 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | 0.004457 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.004307 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | -0.003849 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.009059 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015650 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.003294 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004048 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010923 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012405 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.005992 |
| 2 1 2 1 | 3 1 1 2 | 45 22 | (-) 1012 | 0.003735 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004194 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | -0.005452 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.011512 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.004969 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005184 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007434 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.004191 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004160 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004565 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | 0.004131 |
| 2 1 2 1 | 2 4 1 2 | 44 25 | (-) 971 | 0.003240 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | 0.003527 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004284 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004580 |
| 2 1 2 1 | 2 7 1 2 | 44 28 | (+) 974 | -0.004095 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.004309 |
| 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.004152 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | 0.004457 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.004307 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | -0.003849 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.009059 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015650 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.003294 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004048 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010923 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012405 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.005992 |
| 3 1 3 1 | 3 1 1 2 | 55 22 | (-) 1507 | 0.003735 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004194 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | -0.005452 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.011512 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.004969 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005184 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007434 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.004191 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004160 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004565 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | 0.004131 |
| 3 1 3 1 | 2 4 1 2 | 54 25 | (-) 1456 | 0.003240 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | 0.003527 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004284 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004580 |
| 3 1 3 1 | 2 7 1 2 | 54 28 | (+) 1459 | -0.004095 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.004309 |
| 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.004152 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007117 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.003928 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005060 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005060 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004404 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.004363 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.004363 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007117 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | 0.004163 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004743 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003353 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.007637 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.010025 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.003771 |
| 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.003339 |
| 1 2 2 1 | 13 2 1 2 | 33 12 | (-) 2493 | -0.004998 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003773 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004048 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.010025 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004284 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.003771 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.004998 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.004553 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.004553 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.006882 |
| 4 1 3 2 | 1 13 1 1 | 42 33 | (+) 2847 | 0.006882 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | 0.004163 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004743 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003353 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004048 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.010025 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004284 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.003771 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.004998 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.007637 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.010025 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.003771 |
| 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.003339 |
| 1 3 3 1 | 13 2 1 2 | 37 12 | (-) 3666 | 0.004998 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003773 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.004553 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.004553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003236
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3216267909 8.7519101785
2 0.4759330205 12.9507962781
3 0.5661954722 15.4069625333
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.987966712500338
@@ 2 2 -459.833660482899404
@@ 2 3 -459.743398031119227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9372 %
Double Excitation Contribution : 3.0628 %
||T1||/||T2|| : 5.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.944693 |
| 1 2 | 2 1 | 22 | | -0.212165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.049773 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.037178 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.053484 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.044127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1004 %
Double Excitation Contribution : 2.8996 %
||T1||/||T2|| : 5.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.216224 |
| 1 2 | 2 1 | 22 | | 0.926495 |
| 1 2 | 3 1 | 23 | | 0.211142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.038490 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.057201 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.034114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1515 %
Double Excitation Contribution : 2.8485 %
||T1||/||T2|| : 5.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.216747 |
| 1 2 | 3 1 | 23 | | 0.956065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067509 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.034297 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.047411 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.034297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033755
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986790424 8.1274701777
2 0.4483928021 12.2013888145
3 0.5504799554 14.9793215668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.010914460983486
@@ 2 2 -459.861200701282485
@@ 2 3 -459.759113547945333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1557 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6323 %
||T1||/||T2|| : 10.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.925110 |
| 1 2 | 2 1 | 22 | | -0.299021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.021833 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.026625 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.018636 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.020312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1830 %
Double Excitation Contribution (+/-): 0.2229 % / 0.5941 %
||T1||/||T2|| : 11.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.296333 |
| 1 2 | 2 1 | 22 | | 0.897065 |
| 1 2 | 3 1 | 23 | | 0.277927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.018492 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.018374 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.018898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1802 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6043 %
||T1||/||T2|| : 10.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.272910 |
| 1 2 | 3 1 | 23 | | 0.948218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024549 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018108
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3216267909 8.7519101785
2 0.4759330205 12.9507962781
3 0.5661954722 15.4069625333
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.987966712500338
@@ 3 2 -459.833660482899404
@@ 3 3 -459.743398031119227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9372 %
Double Excitation Contribution : 3.0628 %
||T1||/||T2|| : 5.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.944693 |
| 1 3 | 2 1 | 26 | | -0.212165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.037178 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.044127 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.053484 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.049773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1004 %
Double Excitation Contribution : 2.8996 %
||T1||/||T2|| : 5.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.216224 |
| 1 3 | 2 1 | 26 | | 0.926495 |
| 1 3 | 3 1 | 27 | | 0.211142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.038490 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.034114 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.057201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1515 %
Double Excitation Contribution : 2.8485 %
||T1||/||T2|| : 5.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.216747 |
| 1 3 | 3 1 | 27 | | 0.956065 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.034297 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.047411 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067509 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.034297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033755
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986790424 8.1274701777
2 0.4483928021 12.2013888145
3 0.5504799554 14.9793215668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.010914460983486
@@ 3 2 -459.861200701282485
@@ 3 3 -459.759113547945333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1557 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6323 %
||T1||/||T2|| : 10.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.925110 |
| 1 3 | 2 1 | 26 | | -0.299021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.020312 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.026625 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.021833 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.018636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1830 %
Double Excitation Contribution (+/-): 0.2229 % / 0.5941 %
||T1||/||T2|| : 11.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.296333 |
| 1 3 | 2 1 | 26 | | 0.897065 |
| 1 3 | 3 1 | 27 | | 0.277927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.018374 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.018492 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.018898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1802 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6043 %
||T1||/||T2|| : 10.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.272910 |
| 1 3 | 3 1 | 27 | | 0.948218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023277 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018108
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6113658168 16.6361101345
2 0.6139528297 16.7065063368
3 0.6494378816 17.6721037162
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.698227686538985
@@ 4 2 -459.695640673627395
@@ 4 3 -459.660155621785805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4433 %
Double Excitation Contribution : 2.5567 %
||T1||/||T2|| : 6.1735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694765 |
| 3 2 | 1 1 | 9 | | 0.694748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044841 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038882 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038883 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5706 %
Double Excitation Contribution : 2.4294 %
||T1||/||T2|| : 6.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693180 |
| 3 2 | 1 1 | 9 | | -0.693177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036506 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036506 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036506 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197556
Printed all double excitations greater than 0.031173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7181 %
Double Excitation Contribution : 2.2819 %
||T1||/||T2|| : 6.5440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.693107 |
| 3 2 | 2 1 | 10 | | -0.693118 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.030882 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.030881 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.030881 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.030880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030212
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5912326816 16.0882596552
2 0.6157201326 16.7545970927
3 0.6200801623 16.8732395384
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.718360821815452
@@ 4 2 -459.693873370814572
@@ 4 3 -459.689513341025133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3366 %
Double Excitation Contribution (+/-): 0.1699 % / 0.4935 %
||T1||/||T2|| : 12.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.695128 |
| 3 2 | 1 1 | 9 | | 0.695127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016829 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2274 %
Double Excitation Contribution (+/-): 0.1720 % / 0.6006 %
||T1||/||T2|| : 11.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.699338 |
| 3 2 | 1 1 | 9 | | -0.699337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021470 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4386 %
Double Excitation Contribution (+/-): 0.1360 % / 0.4254 %
||T1||/||T2|| : 13.3085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.692508 |
| 3 2 | 2 1 | 10 | | 0.692510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004228 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004229 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005561 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005560 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004878 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.003313 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007955 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005493 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014307 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003190 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004163 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003300 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.004320 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | (-) 528 | -0.003378 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003485 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.004652 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006869 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005493 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014307 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003485 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.004653 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003190 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006869 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.003311 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004878 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007955 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004165 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003301 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.004320 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | (-) 1632 | -0.003378 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.005346 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.005860 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.003811 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.004244 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.003276 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003829 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | -0.004682 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004662 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003312 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004497 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003312 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.005857 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.004243 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003830 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.003487 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | 0.004503 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003476 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004497 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.003488 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | -0.004767 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | 0.004502 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003476 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003417 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004662 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.003598 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006556 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008436 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.003069 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (+) 2617 | 0.003099 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.004284 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | 0.003707 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | -0.006001 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004072 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.006613 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003162 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003041 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005404 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.003545 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.010059 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004162 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004087 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004192 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003081 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.003545 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004193 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005460 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.007235 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.004564 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007548 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.004168 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.003647 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003596 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005479 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.004578 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003438 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.003628 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.003583 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.004916 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004453 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005141 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005778 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.004876 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.007597 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005285 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007456 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003198 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.003739 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005251 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003766 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003962 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003042 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004193 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005460 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.003598 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006556 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008436 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.003069 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.003627 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.003582 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (+) 3237 | -0.003099 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.004284 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004087 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.004877 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.007597 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005285 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007456 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003198 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.003739 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | 0.003707 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | -0.006001 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005251 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004192 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005404 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.004916 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004455 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003081 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003162 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.007233 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.004563 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007548 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.004168 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.003646 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003597 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005481 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.004579 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.003438 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005778 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.010058 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004163 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004073 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005141 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.006613 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003766 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3095935033663864
Iter. 1: Coupled cluster CCSD energy : -460.3246593486287566
Iter. 2: Coupled cluster CCSD energy : -460.3289075492949678
Iter. 3: Coupled cluster CCSD energy : -460.3289096092358932
Iter. 4: Coupled cluster CCSD energy : -460.3289132868111437
Iter. 5: Coupled cluster CCSD energy : -460.3289129780694680
Iter. 6: Coupled cluster CCSD energy : -460.3289133724568956
Iter. 7: Coupled cluster CCSD energy : -460.3289136667056596
Iter. 8: Coupled cluster CCSD energy : -460.3289136228964367
Iter. 9: Coupled cluster CCSD energy : -460.3289136176405805
CCSD energy converged to within 0.10D-07 is -460.328913617641
Final 2-norm of the CC vector function: 4.47951369D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3095935034
Total CCSD energy: -460.3289136176
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889491602 13.3049834562
2 0.6059466516 16.4886471481
3 0.6295064022 17.1297405738
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.839964457484314
@@ 1 2 -459.722966966015122
@@ 1 3 -459.699407215408655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5240 %
Double Excitation Contribution : 4.4760 %
||T1||/||T2|| : 4.6197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.942097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047375 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.052329 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.060620 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.042817 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.045655 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.045655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6218 %
Double Excitation Contribution : 3.3782 %
||T1||/||T2|| : 5.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.691465 |
| 3 3 | 1 1 | 53 | | -0.691465 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052109 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4264 %
Double Excitation Contribution : 4.5736 %
||T1||/||T2|| : 4.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.824281 |
| 2 2 | 2 1 | 44 | | -0.323955 |
| 3 3 | 2 1 | 54 | | -0.323955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.058584 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.045351 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.045351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111508606 11.1879840358
2 0.5591816618 15.2161070417
3 0.5725309206 15.5793588520
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.917762757047853
@@ 1 2 -459.769731955867769
@@ 1 3 -459.756382697059166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0557 %
Double Excitation Contribution (+/-): 0.1895 % / 0.7548 %
||T1||/||T2|| : 10.2419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.878641 |
| 1 1 | 2 2 | 23 | | -0.379722 |
| 1 1 | 4 2 | 25 | | -0.234838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023703 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.020322 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.020322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3288 %
Double Excitation Contribution (+/-): 0.2324 % / 0.4388 %
||T1||/||T2|| : 12.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.674640 |
| 3 3 | 1 1 | 53 | | 0.674640 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.1941 % / 0.7110 %
||T1||/||T2|| : 10.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.326080 |
| 1 1 | 2 2 | 23 | | 0.607753 |
| 2 2 | 2 1 | 44 | | 0.462686 |
| 3 3 | 2 1 | 54 | | 0.462686 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.019249 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.019249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3182863799 8.6610129736
2 0.4719989711 12.8437453486
3 0.5610983407 15.2682625289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.010627237692290
@@ 2 2 -459.856914646568157
@@ 2 3 -459.767815276919237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6007 %
Double Excitation Contribution : 4.3993 %
||T1||/||T2|| : 4.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.934200 |
| 1 2 | 2 1 | 22 | | -0.222944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.061335 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.050963 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.059198 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.043341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8820 %
Double Excitation Contribution : 4.1180 %
||T1||/||T2|| : 4.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.229016 |
| 1 2 | 2 1 | 22 | | 0.914518 |
| 1 2 | 3 1 | 23 | | 0.220688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.067180 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.044914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8037 %
Double Excitation Contribution : 4.1963 %
||T1||/||T2|| : 4.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.225902 |
| 1 2 | 3 1 | 23 | | 0.946403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081851 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.052273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963184430 8.0632350004
2 0.4457817105 12.1303373969
3 0.5465538576 14.8724870110
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.032595174661708
@@ 2 2 -459.883131907188215
@@ 2 3 -459.782359760023780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8875 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9185 %
||T1||/||T2|| : 9.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.920692 |
| 1 2 | 2 1 | 22 | | -0.305972 |
| 1 2 | 4 1 | 24 | | -0.201166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026884 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9587 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8354 %
||T1||/||T2|| : 9.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.301984 |
| 1 2 | 2 1 | 22 | | 0.891520 |
| 1 2 | 3 1 | 23 | | 0.286132 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8890 %
Double Excitation Contribution (+/-): 0.2082 % / 0.9028 %
||T1||/||T2|| : 9.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.280508 |
| 1 2 | 3 1 | 23 | | 0.944344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029689 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021081
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3182863799 8.6610129736
2 0.4719989711 12.8437453486
3 0.5610983407 15.2682625289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.010627237692290
@@ 3 2 -459.856914646568214
@@ 3 3 -459.767815276919237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6007 %
Double Excitation Contribution : 4.3993 %
||T1||/||T2|| : 4.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.934200 |
| 1 3 | 2 1 | 26 | | -0.222944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.050963 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.043341 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.059198 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8820 %
Double Excitation Contribution : 4.1180 %
||T1||/||T2|| : 4.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.229016 |
| 1 3 | 2 1 | 26 | | 0.914518 |
| 1 3 | 3 1 | 27 | | 0.220688 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.044914 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.067180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8037 %
Double Excitation Contribution : 4.1963 %
||T1||/||T2|| : 4.7781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.225902 |
| 1 3 | 3 1 | 27 | | 0.946403 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.052273 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963184430 8.0632350004
2 0.4457817105 12.1303373969
3 0.5465538576 14.8724870110
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.032595174661708
@@ 3 2 -459.883131907188215
@@ 3 3 -459.782359760023780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8875 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9185 %
||T1||/||T2|| : 9.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.920692 |
| 1 3 | 2 1 | 26 | | -0.305972 |
| 1 3 | 4 1 | 28 | | -0.201166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030145 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9587 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8354 %
||T1||/||T2|| : 9.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.301984 |
| 1 3 | 2 1 | 26 | | 0.891520 |
| 1 3 | 3 1 | 27 | | 0.286132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8890 %
Double Excitation Contribution (+/-): 0.2082 % / 0.9028 %
||T1||/||T2|| : 9.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.280508 |
| 1 3 | 3 1 | 27 | | 0.944344 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.027015 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021081
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6059452341 16.4886085740
2 0.6081192838 16.5477674770
3 0.6418953176 17.4668601087
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.722968383588295
@@ 4 2 -459.720794333839592
@@ 4 3 -459.687018300079387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9939 %
Double Excitation Contribution : 4.0061 %
||T1||/||T2|| : 4.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689211 |
| 3 2 | 1 1 | 9 | | 0.689212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057505 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046369 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046369 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1748 %
Double Excitation Contribution : 3.8252 %
||T1||/||T2|| : 5.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687673 |
| 3 2 | 1 1 | 9 | | -0.687673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.043835 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.043835 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043835 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.043835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2074 %
Double Excitation Contribution : 3.7926 %
||T1||/||T2|| : 5.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.687061 |
| 3 2 | 2 1 | 10 | | -0.687061 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039099 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039099 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039099 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5876577315 15.9909803170
2 0.6091918747 16.5769541602
3 0.6155729547 16.7505921801
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.741255886096269
@@ 4 2 -459.719721742934951
@@ 4 3 -459.713340662921894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0699 %
Double Excitation Contribution (+/-): 0.1662 % / 0.7640 %
||T1||/||T2|| : 10.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.693695 |
| 3 2 | 1 1 | 9 | | 0.693695 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020439 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8294 %
Double Excitation Contribution (+/-): 0.1769 % / 0.9937 %
||T1||/||T2|| : 9.1885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.697470 |
| 3 2 | 1 1 | 9 | | -0.697470 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027380 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1514 %
Double Excitation Contribution (+/-): 0.1323 % / 0.7163 %
||T1||/||T2|| : 10.8095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.691459 |
| 3 2 | 2 1 | 10 | | 0.691459 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019746 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018424
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3289136176405805
Iter. 1: Coupled cluster CC3 energy : -460.3362079248972236
Iter. 2: Coupled cluster CC3 energy : -460.3365920407511567
Iter. 3: Coupled cluster CC3 energy : -460.3366870693322994
Iter. 4: Coupled cluster CC3 energy : -460.3366912636953998
Iter. 5: Coupled cluster CC3 energy : -460.3366904917975262
Iter. 6: Coupled cluster CC3 energy : -460.3366904789500040
Iter. 7: Coupled cluster CC3 energy : -460.3366904811609288
CC3 energy converged to within 0.10D-07 is -460.336690481161
Final 2-norm of the CC vector function: 2.58830333D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3289136176
Total CC3 energy: -460.3366904812
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.629506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4864867342 13.2379774379
2 0.6040018679 16.4357268918
3 0.6277965842 17.0832140579
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.850203746940736
@@ 1 2 -459.732688613231062
@@ 1 3 -459.708893896977770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6310 %
Double Excitation Contribution : 5.3690 %
||T1||/||T2|| : 4.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051307 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060850 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066568 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047545 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049840 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048636 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049840 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0626 %
Double Excitation Contribution : 3.9374 %
||T1||/||T2|| : 4.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689657 |
| 3 3 | 1 1 | 53 | | -0.689657 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056093 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6234 %
Double Excitation Contribution : 5.3766 %
||T1||/||T2|| : 4.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.823004 |
| 2 2 | 2 1 | 44 | | -0.320046 |
| 3 3 | 2 1 | 54 | | -0.320046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.063121 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048906 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046375
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= 0.627797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486488 13.238003
2 0.604003 16.435758
3 0.627798 17.083254
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 -459.708892428458569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6310 %
Double Excitation Contribution : 5.3690 %
||T1||/||T2|| : 4.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938070 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051307 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060850 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066568 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047545 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049840 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048636 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049840 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0626 %
Double Excitation Contribution : 3.9374 %
||T1||/||T2|| : 4.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689657 |
| 3 3 | 1 1 | 53 | | -0.689657 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056093 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6234 %
Double Excitation Contribution : 5.3766 %
||T1||/||T2|| : 4.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.823004 |
| 2 2 | 2 1 | 44 | | -0.320046 |
| 3 3 | 2 1 | 54 | | -0.320046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.063121 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048906 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046375
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= 0.604003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486519 13.238848
2 0.604033 16.436571
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.732657590624001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6391 %
Double Excitation Contribution : 5.3609 %
||T1||/||T2|| : 4.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051268 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060772 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066507 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047520 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049797 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048559 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049797 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0676 %
Double Excitation Contribution : 3.9324 %
||T1||/||T2|| : 4.9426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.689675 |
| 3 3 | 1 1 | 53 | | -0.689675 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056051 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039661
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486663 13.242771
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486663 13.242769
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.850027659853367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6847 %
Double Excitation Contribution : 5.3153 %
||T1||/||T2|| : 4.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.051095 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.060298 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.066234 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047305 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.049627 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.048156 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.049627 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.048156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046110
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.572531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4104955821 11.1701530002
2 0.5583598525 15.1937444735
3 0.5716275021 15.5547755839
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.926194899091797
@@ 1 2 -459.778330628671085
@@ 1 3 -459.765062979089294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.2226 % / 0.8802 %
||T1||/||T2|| : 9.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.878861 |
| 1 1 | 2 2 | 23 | | -0.377856 |
| 1 1 | 4 2 | 25 | | -0.234012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025812 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.022060 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.022060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2348 %
Double Excitation Contribution (+/-): 0.2702 % / 0.4950 %
||T1||/||T2|| : 11.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.673823 |
| 3 3 | 1 1 | 53 | | 0.673823 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9442 %
Double Excitation Contribution (+/-): 0.2298 % / 0.8259 %
||T1||/||T2|| : 9.6808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.329220 |
| 1 1 | 2 2 | 23 | | 0.623957 |
| 2 2 | 2 1 | 44 | | 0.447445 |
| 3 3 | 2 1 | 54 | | 0.447445 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020929 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020550
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= 0.571628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410495 11.170145
2 0.558360 15.193747
3 0.571627 15.554773
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 -459.765063060288412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.2226 % / 0.8802 %
||T1||/||T2|| : 9.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.878861 |
| 1 1 | 2 2 | 23 | | -0.377854 |
| 1 1 | 4 2 | 25 | | -0.234012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025812 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.022060 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.022060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2348 %
Double Excitation Contribution (+/-): 0.2702 % / 0.4950 %
||T1||/||T2|| : 11.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.673822 |
| 3 3 | 1 1 | 53 | | 0.673822 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9442 %
Double Excitation Contribution (+/-): 0.2298 % / 0.8259 %
||T1||/||T2|| : 9.6808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.329219 |
| 1 1 | 2 2 | 23 | | 0.623958 |
| 2 2 | 2 1 | 44 | | 0.447446 |
| 3 3 | 2 1 | 54 | | 0.447446 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020929 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020550
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= 0.558360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410491 11.170025
2 0.558361 15.193778
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.778329387206668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.2226 % / 0.8802 %
||T1||/||T2|| : 9.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.878862 |
| 1 1 | 2 2 | 23 | | -0.377854 |
| 1 1 | 4 2 | 25 | | -0.234012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025812 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.022060 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.022060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2348 %
Double Excitation Contribution (+/-): 0.2702 % / 0.4950 %
||T1||/||T2|| : 11.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.673822 |
| 3 3 | 1 1 | 53 | | 0.673822 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017495
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410612 11.173308
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410612 11.173309
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.926078930078347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9065 %
Double Excitation Contribution (+/-): 0.2206 % / 0.8729 %
||T1||/||T2|| : 9.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.878925 |
| 1 1 | 2 2 | 23 | | -0.377828 |
| 1 1 | 4 2 | 25 | | -0.234021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025694 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021970 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020914
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.561098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3155654763 8.5869734186
2 0.4700670540 12.7911752112
3 0.5587767158 15.2050879013
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.021125004876694
@@ 2 2 -459.866623427146067
@@ 2 3 -459.777913765358619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7923 %
Double Excitation Contribution : 5.2077 %
||T1||/||T2|| : 4.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929414 |
| 1 2 | 2 1 | 22 | | -0.224985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.073163 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046869 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.055096 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065805 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1975 %
Double Excitation Contribution : 4.8025 %
||T1||/||T2|| : 4.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.228322 |
| 1 2 | 2 1 | 22 | | 0.911269 |
| 1 2 | 3 1 | 23 | | 0.220188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.044813 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074323 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.048541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.226984 |
| 1 2 | 3 1 | 23 | | 0.942489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088787 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
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= 0.558777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315567 8.587026
2 0.470068 12.791209
3 0.558778 15.205130
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.777912208080181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7923 %
Double Excitation Contribution : 5.2077 %
||T1||/||T2|| : 4.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929416 |
| 1 2 | 2 1 | 22 | | -0.224978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.073163 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046869 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.055096 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065806 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1975 %
Double Excitation Contribution : 4.8025 %
||T1||/||T2|| : 4.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.228312 |
| 1 2 | 2 1 | 22 | | 0.911272 |
| 1 2 | 3 1 | 23 | | 0.220186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.044813 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074323 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.048542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.226979 |
| 1 2 | 3 1 | 23 | | 0.942491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088787 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
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= 0.470068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315687 8.590270
2 0.470160 12.793708
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.866530361141770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8222 %
Double Excitation Contribution : 5.1778 %
||T1||/||T2|| : 4.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929630 |
| 1 2 | 2 1 | 22 | | -0.224796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.072711 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046719 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.054966 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065503 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194753
Printed all double excitations greater than 0.045509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2232 %
Double Excitation Contribution : 4.7768 %
||T1||/||T2|| : 4.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.228215 |
| 1 2 | 2 1 | 22 | | 0.911436 |
| 1 2 | 3 1 | 23 | | 0.220184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.044582 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074035 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.048444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043712
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315882 8.595596
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315882 8.595592
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.020808274300634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8687 %
Double Excitation Contribution : 5.1313 %
||T1||/||T2|| : 4.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.929944 |
| 1 2 | 2 1 | 22 | | -0.224557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.071953 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | -0.046459 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.054764 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.065055 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.049698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194801
Printed all double excitations greater than 0.045305
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.546554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944831280 8.0132935382
2 0.4444951308 12.0953277838
3 0.5446923263 14.8218321682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.042207353205185
@@ 2 2 -459.892195350356815
@@ 2 3 -459.791998154822011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6815 %
Double Excitation Contribution (+/-): 0.2345 % / 1.0840 %
||T1||/||T2|| : 8.6513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.919624 |
| 1 2 | 2 1 | 22 | | -0.305928 |
| 1 2 | 4 1 | 24 | | -0.201415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.032049 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033797 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2570 % / 0.9835 %
||T1||/||T2|| : 8.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.300397 |
| 1 2 | 2 1 | 22 | | 0.891682 |
| 1 2 | 3 1 | 23 | | 0.284453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022521 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6701 %
Double Excitation Contribution (+/-): 0.2531 % / 1.0768 %
||T1||/||T2|| : 8.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.280381 |
| 1 2 | 3 1 | 23 | | 0.943320 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.026779 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.032499 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023064
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= 0.544692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294482 8.013276
2 0.444494 12.095299
3 0.544692 14.821816
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.791998735699565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6815 %
Double Excitation Contribution (+/-): 0.2345 % / 1.0840 %
||T1||/||T2|| : 8.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.919627 |
| 1 2 | 2 1 | 22 | | -0.305919 |
| 1 2 | 4 1 | 24 | | -0.201415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.032049 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033797 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2570 % / 0.9835 %
||T1||/||T2|| : 8.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.300386 |
| 1 2 | 2 1 | 22 | | 0.891687 |
| 1 2 | 3 1 | 23 | | 0.284451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022521 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6701 %
Double Excitation Contribution (+/-): 0.2531 % / 1.0768 %
||T1||/||T2|| : 8.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.280375 |
| 1 2 | 3 1 | 23 | | 0.943322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.026778 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.032499 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023064
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= 0.444494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294591 8.016223
2 0.444572 12.097428
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.892118167234059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6901 %
Double Excitation Contribution (+/-): 0.2327 % / 1.0772 %
||T1||/||T2|| : 8.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.919733 |
| 1 2 | 2 1 | 22 | | -0.305774 |
| 1 2 | 4 1 | 24 | | -0.201369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031822 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033619 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2547 % / 0.9772 %
||T1||/||T2|| : 8.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.300305 |
| 1 2 | 2 1 | 22 | | 0.891766 |
| 1 2 | 3 1 | 23 | | 0.284437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022398 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294745 8.020407
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294745 8.020407
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.041945923457035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7014 %
Double Excitation Contribution (+/-): 0.2305 % / 1.0681 %
||T1||/||T2|| : 8.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.919868 |
| 1 2 | 2 1 | 22 | | -0.305592 |
| 1 2 | 4 1 | 24 | | -0.201318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.031508 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033389 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022791
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.561098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3155654763 8.5869734186
2 0.4700670540 12.7911752112
3 0.5587767158 15.2050879013
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.021125004876694
@@ 3 2 -459.866623427146067
@@ 3 3 -459.777913765358676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7923 %
Double Excitation Contribution : 5.2077 %
||T1||/||T2|| : 4.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929414 |
| 1 3 | 2 1 | 26 | | -0.224985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.055096 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050505 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065805 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.073163 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1975 %
Double Excitation Contribution : 4.8025 %
||T1||/||T2|| : 4.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.228322 |
| 1 3 | 2 1 | 26 | | 0.911269 |
| 1 3 | 3 1 | 27 | | 0.220188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.044813 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.048541 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.226984 |
| 1 3 | 3 1 | 27 | | 0.942489 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058777 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
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= 0.558777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315567 8.587026
2 0.470068 12.791209
3 0.558778 15.205130
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.777912208080181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7923 %
Double Excitation Contribution : 5.2077 %
||T1||/||T2|| : 4.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929416 |
| 1 3 | 2 1 | 26 | | -0.224978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.055096 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050506 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065806 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.073163 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1975 %
Double Excitation Contribution : 4.8025 %
||T1||/||T2|| : 4.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.228312 |
| 1 3 | 2 1 | 26 | | 0.911272 |
| 1 3 | 3 1 | 27 | | 0.220186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.044813 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.048542 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.226979 |
| 1 3 | 3 1 | 27 | | 0.942491 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058777 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
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= 0.470068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315687 8.590270
2 0.470160 12.793708
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.866530361141770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8222 %
Double Excitation Contribution : 5.1778 %
||T1||/||T2|| : 4.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929630 |
| 1 3 | 2 1 | 26 | | -0.224796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.054966 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050182 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065503 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.072711 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194753
Printed all double excitations greater than 0.045509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2232 %
Double Excitation Contribution : 4.7768 %
||T1||/||T2|| : 4.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.228215 |
| 1 3 | 2 1 | 26 | | 0.911436 |
| 1 3 | 3 1 | 27 | | 0.220184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.044582 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.048444 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043712
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315882 8.595596
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315882 8.595592
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.020808274300691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8687 %
Double Excitation Contribution : 5.1313 %
||T1||/||T2|| : 4.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.929944 |
| 1 3 | 2 1 | 26 | | -0.224557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.054764 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.049698 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.065055 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.071953 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | -0.046459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.194801
Printed all double excitations greater than 0.045305
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.546554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944831280 8.0132935382
2 0.4444951308 12.0953277838
3 0.5446923263 14.8218321682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.042207353205185
@@ 3 2 -459.892195350356815
@@ 3 3 -459.791998154822011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6815 %
Double Excitation Contribution (+/-): 0.2345 % / 1.0840 %
||T1||/||T2|| : 8.6513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.919624 |
| 1 3 | 2 1 | 26 | | -0.305928 |
| 1 3 | 4 1 | 28 | | -0.201415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023982 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033797 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.032049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2570 % / 0.9835 %
||T1||/||T2|| : 8.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.300397 |
| 1 3 | 2 1 | 26 | | 0.891682 |
| 1 3 | 3 1 | 27 | | 0.284453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022521 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6701 %
Double Excitation Contribution (+/-): 0.2531 % / 1.0768 %
||T1||/||T2|| : 8.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.280381 |
| 1 3 | 3 1 | 27 | | 0.943320 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.026779 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030306 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.032499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023064
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= 0.544692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294482 8.013276
2 0.444494 12.095299
3 0.544692 14.821816
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.791998735699565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6815 %
Double Excitation Contribution (+/-): 0.2345 % / 1.0840 %
||T1||/||T2|| : 8.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.919627 |
| 1 3 | 2 1 | 26 | | -0.305919 |
| 1 3 | 4 1 | 28 | | -0.201415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023982 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033797 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.032049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.2570 % / 0.9835 %
||T1||/||T2|| : 8.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.300386 |
| 1 3 | 2 1 | 26 | | 0.891687 |
| 1 3 | 3 1 | 27 | | 0.284451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022521 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6701 %
Double Excitation Contribution (+/-): 0.2531 % / 1.0768 %
||T1||/||T2|| : 8.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.280375 |
| 1 3 | 3 1 | 27 | | 0.943322 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.026778 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030306 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.032499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023064
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= 0.444494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294591 8.016223
2 0.444572 12.097428
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.892118167234059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6901 %
Double Excitation Contribution (+/-): 0.2327 % / 1.0772 %
||T1||/||T2|| : 8.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.919733 |
| 1 3 | 2 1 | 26 | | -0.305774 |
| 1 3 | 4 1 | 28 | | -0.201369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023820 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033619 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2547 % / 0.9772 %
||T1||/||T2|| : 8.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.300305 |
| 1 3 | 2 1 | 26 | | 0.891766 |
| 1 3 | 3 1 | 27 | | 0.284437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022398 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022198
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294745 8.020407
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294745 8.020407
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.041945923457035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7014 %
Double Excitation Contribution (+/-): 0.2305 % / 1.0681 %
||T1||/||T2|| : 8.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.919868 |
| 1 3 | 2 1 | 26 | | -0.305592 |
| 1 3 | 4 1 | 28 | | -0.201318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023610 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033389 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.031508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.641895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6039873096 16.4353307400
2 0.6062779868 16.4976632369
3 0.6410065237 17.4426747979
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.732703171539526
@@ 4 2 -459.730412494360962
@@ 4 3 -459.695683957446533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3338 %
Double Excitation Contribution : 4.6662 %
||T1||/||T2|| : 4.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687036 |
| 3 2 | 1 1 | 9 | | 0.687036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060596 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051209 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051209 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5821 %
Double Excitation Contribution : 4.4179 %
||T1||/||T2|| : 4.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685857 |
| 3 2 | 1 1 | 9 | | -0.685857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048652 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048652 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048652 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7758 %
Double Excitation Contribution : 4.2242 %
||T1||/||T2|| : 4.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.685764 |
| 3 2 | 2 1 | 10 | | -0.685764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009782 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009782 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011296 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011296 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009779 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009779 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012684 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.021042 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.008709 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.008525 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040975 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.015330 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009573 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040975 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009573 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.016202 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.018931 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.016202 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.018931 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040975 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.016202 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009573 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.018931 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012684 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.008525 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.021042 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.008709 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040975 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.016202 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.015330 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009573 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.018931 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.023475 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.015983 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.013808 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.023475 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.015983 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.013808 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | -0.009970 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010463 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.023475 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.023475 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.015983 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.015983 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.013808 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.013808 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | -0.009970 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010463 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | -0.009970 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | 0.009970 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010463 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010463 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011984 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.014354 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010956 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027637 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.010701 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011984 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015448 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008420 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019072 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027637 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.012571 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030110 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012266 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.013407 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008519 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016942 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009271 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016942 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027637 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.012571 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011984 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014154 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.018215 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.011184 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009502 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011255 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.012571 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.008517 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011013 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012138 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012266 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016942 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.020314 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019219 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.008438 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.010642 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016942 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008539 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011891 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.014354 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014154 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.018215 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010956 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027637 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.010701 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.008517 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011984 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.013407 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008519 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016942 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011013 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.020314 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019219 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.008438 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015448 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.010642 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009271 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012138 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012266 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.011184 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009502 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011255 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.012571 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016942 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030110 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012266 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008420 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019072 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016942 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016942 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008539 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.008221
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= 0.641007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.603988 16.435352
2 0.606279 16.497680
3 0.641007 17.442693
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.695683290275213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3338 %
Double Excitation Contribution : 4.6662 %
||T1||/||T2|| : 4.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687036 |
| 3 2 | 1 1 | 9 | | 0.687036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060596 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051209 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051209 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5821 %
Double Excitation Contribution : 4.4179 %
||T1||/||T2|| : 4.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685857 |
| 3 2 | 1 1 | 9 | | -0.685857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048652 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048652 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048652 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7758 %
Double Excitation Contribution : 4.2242 %
||T1||/||T2|| : 4.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.685764 |
| 3 2 | 2 1 | 10 | | -0.685764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009782 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009782 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.011296 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.011296 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | 0.009779 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | -0.009779 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.012684 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.021042 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.008709 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.008525 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.040975 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | -0.015330 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | 0.009573 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.040975 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009573 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.016202 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.018931 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.016202 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.018931 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.040975 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.016202 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009573 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.018931 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.012684 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.008525 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.021042 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.008709 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.040975 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.016202 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | 0.015330 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | 0.009573 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.018931 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.023475 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | -0.015983 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.013808 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.023475 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | -0.015983 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.013808 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | -0.009970 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.010463 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.023475 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.023475 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | -0.015983 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | 0.015983 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.013808 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.013808 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | -0.009970 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.010463 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | -0.009970 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | 0.009970 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.010463 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.010463 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011984 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.014354 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.010956 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.027637 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | -0.010701 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.011984 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015448 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | -0.008420 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.019072 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.027637 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.012571 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.030110 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | 0.012266 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.013407 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | -0.008519 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.016942 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009271 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.016942 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.027637 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.012571 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011984 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.014154 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.018215 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.011184 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.009502 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011255 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.012571 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.008517 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011013 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.012138 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | 0.012266 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.016942 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.020314 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.019219 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.008438 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.010642 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.016942 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | -0.008539 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011891 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.014354 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.014154 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.018215 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.010956 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.027637 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | 0.010701 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.008517 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.011984 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.013407 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | 0.008519 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.016942 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011013 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.020314 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.019219 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.008438 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015448 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.010642 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009271 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.012138 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | -0.012266 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.011184 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.009502 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011255 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.012571 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.016942 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.030110 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | -0.012266 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | 0.008420 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.019072 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.016942 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.016942 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | 0.008539 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.008221
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= 0.606279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604029 16.436468
2 0.606314 16.498646
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.730376381459905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3437 %
Double Excitation Contribution : 4.6563 %
||T1||/||T2|| : 4.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687072 |
| 3 2 | 1 1 | 9 | | 0.687072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060537 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051137 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051137 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5894 %
Double Excitation Contribution : 4.4106 %
||T1||/||T2|| : 4.6554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685883 |
| 3 2 | 1 1 | 9 | | -0.685883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.048595 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.048595 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.048595 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.048595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.042003
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604031 16.436521
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 -459.732659442899546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3437 %
Double Excitation Contribution : 4.6563 %
||T1||/||T2|| : 4.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687072 |
| 3 2 | 1 1 | 9 | | 0.687072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060537 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051137 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051137 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043157
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.615573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5861464410 15.9498560100
2 0.6076508051 16.5350195236
3 0.6151002866 16.7377302260
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.750544040136617
@@ 4 2 -459.729039676040315
@@ 4 3 -459.721590194573082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.1927 % / 0.8864 %
||T1||/||T2|| : 9.5744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694216 |
| 3 2 | 1 1 | 9 | | 0.694216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022881 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6048 %
Double Excitation Contribution (+/-): 0.2157 % / 1.1795 %
||T1||/||T2|| : 8.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696918 |
| 3 2 | 1 1 | 9 | | -0.696918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029115 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0418 %
Double Excitation Contribution (+/-): 0.1530 % / 0.8053 %
||T1||/||T2|| : 10.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.691467 |
| 3 2 | 2 1 | 10 | | 0.691467 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020719 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019578
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= 0.615100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586146 15.949856
2 0.607651 16.535018
3 0.615100 16.737733
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 -459.721590096190084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.1927 % / 0.8864 %
||T1||/||T2|| : 9.5744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694216 |
| 3 2 | 1 1 | 9 | | 0.694216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022881 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6048 %
Double Excitation Contribution (+/-): 0.2157 % / 1.1795 %
||T1||/||T2|| : 8.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696918 |
| 3 2 | 1 1 | 9 | | -0.696918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029115 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0418 %
Double Excitation Contribution (+/-): 0.1530 % / 0.8053 %
||T1||/||T2|| : 10.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.691467 |
| 3 2 | 2 1 | 10 | | 0.691467 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020719 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019578
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= 0.607651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586147 15.949860
2 0.607650 16.535002
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.729040306077479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.1927 % / 0.8864 %
||T1||/||T2|| : 9.5744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694216 |
| 3 2 | 1 1 | 9 | | 0.694216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022881 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6048 %
Double Excitation Contribution (+/-): 0.2157 % / 1.1795 %
||T1||/||T2|| : 8.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.696918 |
| 3 2 | 1 1 | 9 | | -0.696918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029115 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023624
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586173 15.950577
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 -459.750517532004892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9223 %
Double Excitation Contribution (+/-): 0.1924 % / 0.8852 %
||T1||/||T2|| : 9.5809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.694222 |
| 3 2 | 1 1 | 9 | | 0.694222 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022858 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020762
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1052985325
Total MP2 energy: -460.3090405253
Total CC2 energy: -460.3095935034
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4930221 | 13.41581 | 108205.840 | 96.95 |
| ^1A1 | 2 | 0.6113656 | 16.63610 | 134179.241 | 97.85 |
| ^1A1 | 3 | 0.6360806 | 17.30863 | 139603.562 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4147525 | 11.28599 | 91027.640 | 99.33 |
| ^3A1 | 2 | 0.5610639 | 15.26733 | 123139.295 | 99.52 |
| ^3A1 | 3 | 0.5760210 | 15.67433 | 126422.002 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3216268 | 8.75191 | 70588.921 | 96.94 |
| ^1B1 | 2 | 0.4759330 | 12.95080 | 104455.223 | 97.10 |
| ^1B1 | 3 | 0.5661955 | 15.40696 | 124265.541 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2986790 | 8.12747 | 65552.472 | 99.16 |
| ^3B1 | 2 | 0.4483928 | 12.20139 | 98410.844 | 99.18 |
| ^3B1 | 3 | 0.5504800 | 14.97932 | 120816.384 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3216268 | 8.75191 | 70588.921 | 96.94 |
| ^1B2 | 2 | 0.4759330 | 12.95080 | 104455.223 | 97.10 |
| ^1B2 | 3 | 0.5661955 | 15.40696 | 124265.541 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2986790 | 8.12747 | 65552.472 | 99.16 |
| ^3B2 | 2 | 0.4483928 | 12.20139 | 98410.844 | 99.18 |
| ^3B2 | 3 | 0.5504800 | 14.97932 | 120816.384 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6113658 | 16.63611 | 134179.286 | 97.44 |
| ^1A2 | 2 | 0.6139528 | 16.70651 | 134747.070 | 97.57 |
| ^1A2 | 3 | 0.6494379 | 17.67210 | 142535.138 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5912327 | 16.08826 | 129760.574 | 99.34 |
| ^3A2 | 2 | 0.6157201 | 16.75460 | 135134.948 | 99.23 |
| ^3A2 | 3 | 0.6200802 | 16.87324 | 136091.864 | 99.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8165714158
2 ^1A1 -459.6982278939
3 ^1A1 -459.6735128658
1 ^3A1 -459.8948410524
2 ^3A1 -459.7485295870
3 ^3A1 -459.7335724751
1 ^1B1 -459.9879667125
2 ^1B1 -459.8336604829
3 ^1B1 -459.7433980311
1 ^3B1 -460.0109144610
2 ^3B1 -459.8612007013
3 ^3B1 -459.7591135479
1 ^1B2 -459.9879667125
2 ^1B2 -459.8336604829
3 ^1B2 -459.7433980311
1 ^3B2 -460.0109144610
2 ^3B2 -459.8612007013
3 ^3B2 -459.7591135479
1 ^1A2 -459.6982276865
2 ^1A2 -459.6956406736
3 ^1A2 -459.6601556218
1 ^3A2 -459.7183608218
2 ^3A2 -459.6938733708
3 ^3A2 -459.6895133410
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3095935034
Total CCSD energy: -460.3289136176
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4889492 | 13.30498 | 107311.936 | 95.52 |
| ^1A1 | 2 | 0.6059467 | 16.48865 | 132989.917 | 96.62 |
| ^1A1 | 3 | 0.6295064 | 17.12974 | 138160.684 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4111509 | 11.18798 | 90237.183 | 99.06 |
| ^3A1 | 2 | 0.5591817 | 15.21611 | 122726.188 | 99.33 |
| ^3A1 | 3 | 0.5725309 | 15.57936 | 125656.012 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3182864 | 8.66101 | 69855.785 | 95.60 |
| ^1B1 | 2 | 0.4719990 | 12.84375 | 103591.799 | 95.88 |
| ^1B1 | 3 | 0.5610983 | 15.26826 | 123146.850 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2963184 | 8.06324 | 65034.380 | 98.89 |
| ^3B1 | 2 | 0.4457817 | 12.13034 | 97837.776 | 98.96 |
| ^3B1 | 3 | 0.5465539 | 14.87249 | 119954.705 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3182864 | 8.66101 | 69855.785 | 95.60 |
| ^1B2 | 2 | 0.4719990 | 12.84375 | 103591.799 | 95.88 |
| ^1B2 | 3 | 0.5610983 | 15.26826 | 123146.850 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2963184 | 8.06324 | 65034.380 | 98.89 |
| ^3B2 | 2 | 0.4457817 | 12.13034 | 97837.776 | 98.96 |
| ^3B2 | 3 | 0.5465539 | 14.87249 | 119954.705 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6059452 | 16.48861 | 132989.606 | 95.99 |
| ^1A2 | 2 | 0.6081193 | 16.54777 | 133466.754 | 96.17 |
| ^1A2 | 3 | 0.6418953 | 17.46686 | 140879.737 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5876577 | 15.99098 | 128975.963 | 99.07 |
| ^3A2 | 2 | 0.6091919 | 16.57695 | 133702.161 | 98.83 |
| ^3A2 | 3 | 0.6155730 | 16.75059 | 135102.646 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8399644575
2 ^1A1 -459.7229669660
3 ^1A1 -459.6994072154
1 ^3A1 -459.9177627570
2 ^3A1 -459.7697319559
3 ^3A1 -459.7563826971
1 ^1B1 -460.0106272377
2 ^1B1 -459.8569146466
3 ^1B1 -459.7678152769
1 ^3B1 -460.0325951747
2 ^3B1 -459.8831319072
3 ^3B1 -459.7823597600
1 ^1B2 -460.0106272377
2 ^1B2 -459.8569146466
3 ^1B2 -459.7678152769
1 ^3B2 -460.0325951747
2 ^3B2 -459.8831319072
3 ^3B2 -459.7823597600
1 ^1A2 -459.7229683836
2 ^1A2 -459.7207943338
3 ^1A2 -459.6870183001
1 ^3A2 -459.7412558861
2 ^3A2 -459.7197217429
3 ^3A2 -459.7133406629
Total SCF energy: -460.1052985325
Total RSTAR energy: -460.3289136176
Total CC3 energy: -460.3366904812
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4866628 | 13.24277 | 106810.142 | 94.68 |
| ^1A1 | 2 | 0.6040329 | 16.43657 | 132569.895 | 96.07 |
| ^1A1 | 3 | 0.6277981 | 17.08325 | 137785.745 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4106116 | 11.17331 | 90118.818 | 98.91 |
| ^3A1 | 2 | 0.5583611 | 15.19378 | 122546.094 | 99.23 |
| ^3A1 | 3 | 0.5716274 | 15.55477 | 125457.716 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3158822 | 8.59559 | 69328.130 | 94.87 |
| ^1B1 | 2 | 0.4701601 | 12.79371 | 103188.218 | 95.22 |
| ^1B1 | 3 | 0.5587783 | 15.20513 | 122637.654 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2947446 | 8.02041 | 64688.953 | 98.70 |
| ^3B1 | 2 | 0.4445723 | 12.09743 | 97572.344 | 98.77 |
| ^3B1 | 3 | 0.5446917 | 14.82182 | 119546.019 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3158822 | 8.59559 | 69328.130 | 94.87 |
| ^1B2 | 2 | 0.4701601 | 12.79371 | 103188.218 | 95.22 |
| ^1B2 | 3 | 0.5587783 | 15.20513 | 122637.654 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2947446 | 8.02041 | 64688.953 | 98.70 |
| ^3B2 | 2 | 0.4445723 | 12.09743 | 97572.344 | 98.77 |
| ^3B2 | 3 | 0.5446917 | 14.82182 | 119546.019 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6040310 | 16.43652 | 132569.488 | 95.34 |
| ^1A2 | 2 | 0.6063141 | 16.49865 | 133070.562 | 95.59 |
| ^1A2 | 3 | 0.6410072 | 17.44269 | 140684.816 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5861729 | 15.95058 | 128650.091 | 98.92 |
| ^3A2 | 2 | 0.6076502 | 16.53500 | 133363.797 | 98.60 |
| ^3A2 | 3 | 0.6151004 | 16.73773 | 134998.929 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8500276599
2 ^1A1 -459.7326575906
3 ^1A1 -459.7088924285
1 ^3A1 -459.9260789301
2 ^3A1 -459.7783293872
3 ^3A1 -459.7650630603
1 ^1B1 -460.0208082743
2 ^1B1 -459.8665303611
3 ^1B1 -459.7779122081
1 ^3B1 -460.0419459235
2 ^3B1 -459.8921181672
3 ^3B1 -459.7919987357
1 ^1B2 -460.0208082743
2 ^1B2 -459.8665303611
3 ^1B2 -459.7779122081
1 ^3B2 -460.0419459235
2 ^3B2 -459.8921181672
3 ^3B2 -459.7919987357
1 ^1A2 -459.7326594429
2 ^1A2 -459.7303763815
3 ^1A2 -459.6956832903
1 ^3A2 -459.7505175320
2 ^3A2 -459.7290403061
3 ^3A2 -459.7215900962
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 891.420 248.126
Date and time (Linux) : Thu Jan 16 08:39:09 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 52 seconds
Total wall time used in DALTON: 4 minutes 8 seconds
Date and time (Linux) : Thu Jan 16 08:39:09 2020
Host name : nazare094.cluster
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