loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-32.out

8218 lines
326 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 08:43:34 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 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
1 : 0.00000000 0.00000000 -3.11035748 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 -3.1103574821
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.808974 0.000000 1.000000 0.000000
IC 2.808974 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179915.89 MHz ( 6.001348 cm-1)
@ Nuclear repulsion energy : 5.312500000000 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 -1.58643468 -4.03231449 -13.45035333
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254775 ( 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
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
-0.326678 -0.222224 -0.184797 -0.021341
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 08:43:34 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.982027589 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004062
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.041879169 2.45D-01 -5.99D-02 5 2 2 0
Virial theorem: -V/T = 1.999978
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.045901250 7.09D-02 -4.02D-03 5 2 2 0
Virial theorem: -V/T = 2.001150
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.046369281 1.82D-02 -4.68D-04 5 2 2 0
Virial theorem: -V/T = 2.000802
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.046437437 4.97D-03 -6.82D-05 5 2 2 0
Virial theorem: -V/T = 2.000830
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.046442769 1.36D-03 -5.33D-06 5 2 2 0
Virial theorem: -V/T = 2.000835
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.046443037 1.38D-04 -2.68D-07 5 2 2 0
Virial theorem: -V/T = 2.000838
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.046443040 3.20D-05 -3.02D-09 5 2 2 0
Virial theorem: -V/T = 2.000838
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.046443040 4.74D-06 -1.42D-10 5 2 2 0
Virial theorem: -V/T = 2.000838
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.046443040 7.79D-07 -2.39D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.046443040431 7.79D-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 -104.86238520 -10.58016698 -8.04665696 -1.06696740 -0.53867327
0.02775229 0.30781742 0.36935126 0.49353445 0.66663305
0.77264005 1.29908266 1.46287025 1.77919082 1.91444818
2.23547174 2.24024594 2.38732765 2.78885366 3.40500061
4.08775426 4.32924613 4.68331643 4.82050428 5.54806888
2 B1 -8.04493510 -0.46686253 0.43512651 0.57209589 0.93516632
1.73419498 2.25641808 2.38527793 2.41614210 3.69932341
3.94624965 4.36128644
3 B2 -8.04493510 -0.46686253 0.43512651 0.57209589 0.93516632
1.73419498 2.25641808 2.38527793 2.41614210 3.69932341
3.94624965 4.36128644
4 A2 0.66663305 2.24024594 2.38732765 3.40500061
E(LUMO) : 0.02775229 au (symmetry 1)
- E(HOMO) : -0.46686253 au (symmetry 2)
------------------------------------------
gap : 0.49461482 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.046443040431
@ Nuclear repulsion: 5.312500000000
@ Electronic energy: -465.358943040431
@ Final gradient norm: 0.000000778575
Date and time (Linux) : Thu Jan 16 08:43:34 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 0.0000 -0.0003 0.1554 0.5516 0.6497 -0.0800
2 H :s -0.0000 -0.0003 0.0003 -0.0216 0.0003 -0.1875 1.7761
3 H :s -0.0000 -0.0004 -0.0000 -0.0435 -0.0654 0.8293 -1.5800
4 H :pz 0.0000 -0.0000 -0.0001 0.0044 0.0053 -0.0111 0.0056
5 H :pz -0.0000 -0.0003 0.0001 0.0133 0.0347 -0.0132 -0.0191
6 H :dxx 0.0000 0.0000 -0.0000 -0.0001 -0.0017 0.0094 -0.0732
7 H :dyy 0.0000 0.0000 -0.0000 -0.0001 -0.0017 0.0094 -0.0732
8 H :dzz -0.0000 -0.0001 -0.0000 0.0019 0.0011 0.0086 -0.0762
9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0013 0.0078 -0.0055
10 Cl :s -0.0001 -0.9948 0.0042 -0.0132 0.0035 0.0451 -0.0547
11 Cl :s -0.0004 0.0118 -0.0017 0.9416 -0.1708 -0.1265 -0.0920
12 Cl :s 0.0000 -0.0046 -0.0011 0.0047 0.0013 0.0574 0.2148
13 Cl :s 0.0002 0.0023 0.0007 0.0074 -0.0964 -0.6960 -0.4010
14 Cl :pz -0.0000 0.0041 1.0063 -0.0016 0.0027 -0.1169 -0.0428
15 Cl :pz 0.0001 0.0017 0.0242 -0.0265 -0.7322 0.1678 0.0355
16 Cl :pz -0.0000 -0.0000 -0.0084 0.0067 0.0084 0.1698 0.0634
17 Cl :pz -0.0000 -0.0011 -0.0111 0.0070 0.0352 0.6086 0.0326
18 Cl :dxx 0.0001 -0.0012 0.0004 0.0014 -0.0067 -0.0015 0.0217
19 Cl :dyy 0.0001 -0.0012 0.0004 0.0014 -0.0067 -0.0015 0.0217
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0044 0.0144 0.0221 0.0677
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0025 0.0476 0.0954
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0025 0.0476 0.0954
23 Cl :dzz 0.0000 -0.0016 0.0001 0.0052 0.0307 0.0769 0.2404
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0014 0.0033 0.0197 0.0076
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0014 0.0033 0.0197 0.0076
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0006 -0.0031 0.0184 0.0076
Orbital 8 9 10 11 12 13 14
1 H :s 0.0877 -0.2265 -0.0000 -0.1999 -1.3572 0.7263 -4.8494
2 H :s -0.3787 -0.0924 0.0000 1.0474 0.7126 -0.4630 5.2364
3 H :s 0.6463 1.5489 0.0000 -0.2859 -0.7714 -0.3701 1.3509
4 H :pz -0.0023 -0.0280 -0.0000 0.0227 0.1115 -0.0250 -0.0315
5 H :pz -0.0757 0.1720 0.0000 -0.5077 -1.5495 0.3142 0.1753
6 H :dxx 0.0155 0.0085 -0.0045 -0.0434 -0.0721 0.0352 -0.3019
7 H :dyy 0.0155 0.0085 0.0045 -0.0434 -0.0721 0.0352 -0.3019
8 H :dzz 0.0129 -0.0049 -0.0000 -0.0398 -0.0645 0.0573 -0.3910
9 Cl :s 0.0198 0.0422 0.0000 0.0020 -0.0127 0.2235 -0.0050
10 Cl :s 0.0463 0.2443 0.0000 -0.0006 -0.0042 1.8700 -0.0452
11 Cl :s 0.3653 0.6184 0.0000 0.0432 0.2907 5.0286 -0.1548
12 Cl :s 1.3492 0.8251 -0.0000 0.2694 -0.8142 -2.4969 0.1970
13 Cl :s -5.8958 -4.6517 -0.0000 -0.9903 4.0468 4.1035 -0.7004
14 Cl :pz 0.4543 -1.2078 0.0000 -0.6569 0.0587 -0.4419 -2.6164
15 Cl :pz 1.8311 -4.7253 -0.0000 -2.4279 -0.1291 -1.2826 -8.2459
16 Cl :pz -0.6354 1.6852 -0.0000 0.9328 -0.1195 0.6999 4.0550
17 Cl :pz -1.1249 3.7787 0.0000 1.5020 -1.0723 0.5580 3.9632
18 Cl :dxx 0.2168 0.1005 -0.0822 0.0955 -0.1616 -0.4726 0.0471
19 Cl :dyy 0.2168 0.1005 0.0822 0.0955 -0.1616 -0.4726 0.0471
20 Cl :dzz 0.2125 0.1486 0.0000 -0.0715 -0.0735 -0.4501 -0.0294
21 Cl :dxx 0.9912 0.6323 -0.4463 0.3948 -0.8789 -1.7352 0.1639
22 Cl :dyy 0.9912 0.6323 0.4463 0.3948 -0.8789 -1.7352 0.1639
23 Cl :dzz 1.0093 0.6908 0.0000 -0.1748 -0.0704 -1.8827 0.0408
24 Cl :fxxz -0.0698 0.1779 0.0023 0.1127 -0.0298 0.0998 0.4345
25 Cl :fyyz -0.0698 0.1779 -0.0023 0.1127 -0.0298 0.0998 0.4345
26 Cl :fzzz -0.0735 0.1826 -0.0000 0.0921 -0.0132 0.0834 0.5333
Orbital 15
1 H :s -4.7033
2 H :s 5.8308
3 H :s 0.9268
4 H :pz -0.0517
5 H :pz 1.1010
6 H :dxx -0.3134
7 H :dyy -0.3134
8 H :dzz -0.3076
9 Cl :s 0.0420
10 Cl :s 0.3459
11 Cl :s 0.9107
12 Cl :s -0.5431
13 Cl :s 0.9059
14 Cl :pz 3.5736
15 Cl :pz 11.6048
16 Cl :pz -5.4485
17 Cl :pz -4.6953
18 Cl :dxx -0.0463
19 Cl :dyy -0.0463
20 Cl :dzz -0.1498
21 Cl :dxx -0.3195
22 Cl :dyy -0.3195
23 Cl :dzz -0.8660
24 Cl :fxxz -0.5838
25 Cl :fyyz -0.5838
26 Cl :fzzz -0.6325
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0016 0.0053 0.0438 -0.0818 0.0194 0.0053
2 H :px 0.0000 -0.0176 -0.0797 -0.5238 1.0039 -0.0344 0.1265
3 H :dxz 0.0000 -0.0027 0.0012 -0.0041 -0.0176 0.0175 0.0415
4 Cl :px 1.0057 0.0101 1.2763 -0.2019 0.1690 3.8555 0.0099
5 Cl :px 0.0171 -0.9416 5.0243 -0.7247 0.5787 12.1705 0.0259
6 Cl :px -0.0084 -0.0155 -1.7881 0.2837 -0.2353 -5.9543 -0.0143
7 Cl :px -0.0082 -0.0440 -3.3463 0.5979 -0.5924 -5.3740 -0.0494
8 Cl :dxz -0.0005 0.0017 0.0067 0.1314 0.1385 0.0108 -1.1571
9 Cl :dxz 0.0002 0.0078 0.0459 0.6519 0.6462 -0.0093 0.8684
10 Cl :fxxx -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
11 Cl :fxyy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
12 Cl :fxzz -0.0012 -0.0053 -0.1987 0.0237 -0.0018 -0.7048 0.2239
Orbital 8 9 10 11 12
1 H :px -0.0267 -0.0000 0.6835 -1.0893 0.1024
2 H :px 0.2677 0.0000 -0.2423 0.8100 -0.0478
3 H :dxz -0.2634 0.0000 0.8270 0.5919 0.0323
4 Cl :px 0.2001 -0.0000 -0.2914 -0.2834 -3.0021
5 Cl :px 0.6885 -0.0000 -0.8553 -1.0724 -12.4097
6 Cl :px -0.2955 -0.0000 0.4833 0.4015 3.7931
7 Cl :px -0.3753 0.0000 0.3925 0.2865 5.0235
8 Cl :dxz -0.4410 0.0000 -0.1348 -0.1500 -0.0056
9 Cl :dxz 0.3462 -0.0000 0.2373 0.3465 0.0053
10 Cl :fxxx 0.0982 -0.2041 0.0857 0.1253 1.0708
11 Cl :fxyy 0.0982 0.6124 0.0857 0.1253 1.0708
12 Cl :fxzz -0.5861 -0.0000 -0.1844 -0.1024 1.0604
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0016 0.0053 0.0438 -0.0818 0.0194 0.0053
2 H :py 0.0000 -0.0176 -0.0797 -0.5238 1.0039 -0.0344 0.1265
3 H :dyz 0.0000 -0.0027 0.0012 -0.0041 -0.0176 0.0175 0.0415
4 Cl :py 1.0057 0.0101 1.2763 -0.2019 0.1690 3.8555 0.0099
5 Cl :py 0.0171 -0.9416 5.0243 -0.7247 0.5787 12.1705 0.0259
6 Cl :py -0.0084 -0.0155 -1.7881 0.2837 -0.2353 -5.9543 -0.0143
7 Cl :py -0.0082 -0.0440 -3.3463 0.5979 -0.5924 -5.3740 -0.0494
8 Cl :dyz -0.0005 0.0017 0.0067 0.1314 0.1385 0.0108 -1.1571
9 Cl :dyz 0.0002 0.0078 0.0459 0.6519 0.6462 -0.0093 0.8684
10 Cl :fxxy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
11 Cl :fyyy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
12 Cl :fyzz -0.0012 -0.0053 -0.1987 0.0237 -0.0018 -0.7048 0.2239
Orbital 8 9 10 11 12
1 H :py -0.0267 -0.0000 0.6835 -1.0893 0.1024
2 H :py 0.2677 0.0000 -0.2423 0.8100 -0.0478
3 H :dyz -0.2634 0.0000 0.8270 0.5919 0.0323
4 Cl :py 0.2001 0.0000 -0.2914 -0.2834 -3.0021
5 Cl :py 0.6885 0.0000 -0.8553 -1.0724 -12.4097
6 Cl :py -0.2955 -0.0000 0.4833 0.4015 3.7931
7 Cl :py -0.3753 -0.0000 0.3925 0.2865 5.0235
8 Cl :dyz -0.4410 0.0000 -0.1348 -0.1500 -0.0056
9 Cl :dyz 0.3462 -0.0000 0.2373 0.3465 0.0053
10 Cl :fxxy 0.0982 0.6124 0.0857 0.1253 1.0708
11 Cl :fyyy 0.0982 -0.2041 0.0857 0.1253 1.0708
12 Cl :fyzz -0.5861 -0.0000 -0.1844 -0.1024 1.0604
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0089 0.0423 -0.1022 0.9958
2 Cl :dxy 0.1645 -1.2335 -0.0277 0.0797
3 Cl :dxy 0.8926 0.8662 0.0293 -0.1025
4 Cl :fxyz -0.0046 -0.0147 0.9905 0.1420
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 08:43:34 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 -104.8624
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5802
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0467
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0449
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0449
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 : -460.2559797305631832
Iter. 1: Coupled cluster CC2 energy : -460.2559498285272070
Iter. 2: Coupled cluster CC2 energy : -460.2569795937888557
Iter. 3: Coupled cluster CC2 energy : -460.2571258626718986
Iter. 4: Coupled cluster CC2 energy : -460.2571232000620967
Iter. 5: Coupled cluster CC2 energy : -460.2571226569705232
Iter. 6: Coupled cluster CC2 energy : -460.2571232586913652
Iter. 7: Coupled cluster CC2 energy : -460.2571233015484040
Iter. 8: Coupled cluster CC2 energy : -460.2571232874673228
Iter. 9: Coupled cluster CC2 energy : -460.2571232893112665
CC2 energy converged to within 0.10D-07 is -460.257123289311
Final 2-norm of the CC vector function: 3.21146142D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0464430404
Total MP2 energy: -460.2559797306
Total CC2 energy: -460.2571232893
+--------------------------------------------+
! 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. 23
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 0.3540089909 9.6330746664
2 0.5937002764 16.1554063275
3 0.5969280468 16.2432384261
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.903114298363960
@@ 1 2 -459.663423012882447
@@ 1 3 -459.660195242550856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0353 %
Double Excitation Contribution : 2.9647 %
||T1||/||T2|| : 5.7210
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 | | 0.961142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.064992 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.035773 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.047583 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.035357 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
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 | | 0.880912 |
| 1 1 | 3 2 | 24 | | 0.271555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.079310 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.042822 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.042959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3691 %
Double Excitation Contribution : 2.6309 %
||T1||/||T2|| : 6.0836
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 | | -0.688231 |
| 3 3 | 1 1 | 53 | | 0.688226 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.042174 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.042171 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041294 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032440
--------------------------
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. 23
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 0.1876782021 5.1069836645
2 0.5445540209 14.8180686858
3 0.5475190026 14.8987499414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.069445087235579
@@ 1 2 -459.712569268411926
@@ 1 3 -459.709604286733395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5356 %
Double Excitation Contribution (+/-): 0.1220 % / 0.3424 %
||T1||/||T2|| : 14.6398
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 | | 0.958143 |
| 1 1 | 2 2 | 23 | | 0.222467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015491 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.015155 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.015052 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.015052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2999 %
Double Excitation Contribution (+/-): 0.1812 % / 0.5189 %
||T1||/||T2|| : 11.9092
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 | | -0.207347 |
| 1 1 | 2 2 | 23 | | 0.921223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020270 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.016830 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017753 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017743 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3623 %
Double Excitation Contribution (+/-): 0.2408 % / 0.3969 %
||T1||/||T2|| : 12.4821
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 | | -0.205969 |
| 2 2 | 1 1 | 43 | | 0.667003 |
| 3 3 | 1 1 | 53 | | 0.667051 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.018792 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.018803 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015972
*******************************************************************************
--------------------------
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 0.1772432645 4.8230345685
2 0.4810395636 13.0897523862
3 0.5449469876 14.8287618549
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.079880024826480
@@ 2 2 -459.776083725678689
@@ 2 3 -459.712176301663362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2503 %
Double Excitation Contribution : 4.7497 %
||T1||/||T2|| : 4.4782
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 | | 0.959529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.133910 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.050142 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0216 %
Double Excitation Contribution : 4.9784 %
||T1||/||T2|| : 4.3688
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 | | 0.940529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.130806 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.055899 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.075095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5284 %
Double Excitation Contribution : 3.4716 %
||T1||/||T2|| : 5.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.963897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.039487 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.046902 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.068388 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.037384 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.041469 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048933 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037264
*******************************************************************************
--------------------------
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 0.1576748861 4.2905519051
2 0.4659060626 12.6779488756
3 0.5277967867 14.3620811476
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.099448403243400
@@ 2 2 -459.791217226696460
@@ 2 3 -459.729326502614242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8466 %
Double Excitation Contribution (+/-): 0.2084 % / 0.9450 %
||T1||/||T2|| : 9.2575
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 | | 0.972034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.055602 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.023641 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5171 %
Double Excitation Contribution (+/-): 0.4616 % / 1.0213 %
||T1||/||T2|| : 8.1507
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 | | 0.916914 |
| 1 2 | 3 1 | 23 | | 0.304405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.049245 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.059433 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026367 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8229 %
Double Excitation Contribution (+/-): 0.3546 % / 0.8226 %
||T1||/||T2|| : 9.1625
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 | | -0.273839 |
| 1 2 | 3 1 | 23 | | 0.943775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.023600 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.030777 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.029956 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025976 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021699
*******************************************************************************
--------------------------
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 0.1772432645 4.8230345685
2 0.4810395636 13.0897523862
3 0.5449469876 14.8287618549
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.079880024826480
@@ 3 2 -459.776083725678689
@@ 3 3 -459.712176301663362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2503 %
Double Excitation Contribution : 4.7497 %
||T1||/||T2|| : 4.4782
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 | | 0.959529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045005 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.133910 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.050142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0216 %
Double Excitation Contribution : 4.9784 %
||T1||/||T2|| : 4.3688
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 | | 0.940529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.055899 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.130806 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.075095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5284 %
Double Excitation Contribution : 3.4716 %
||T1||/||T2|| : 5.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.963897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.041469 |
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.037384 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.039487 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.046902 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048933 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.068388 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.037384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037264
*******************************************************************************
--------------------------
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 0.1576748861 4.2905519051
2 0.4659060626 12.6779488756
3 0.5277967867 14.3620811476
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.099448403243400
@@ 3 2 -459.791217226696460
@@ 3 3 -459.729326502614242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8466 %
Double Excitation Contribution (+/-): 0.2084 % / 0.9450 %
||T1||/||T2|| : 9.2575
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 | | 0.972034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025623 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.055602 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.023641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5171 %
Double Excitation Contribution (+/-): 0.4616 % / 1.0213 %
||T1||/||T2|| : 8.1507
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 | | 0.916914 |
| 1 3 | 3 1 | 27 | | 0.304405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026367 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.049245 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.059433 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8229 %
Double Excitation Contribution (+/-): 0.3546 % / 0.8226 %
||T1||/||T2|| : 9.1625
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 | | -0.273839 |
| 1 3 | 3 1 | 27 | | 0.943775 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.023600 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.030777 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.029956 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023708 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021699
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5969275012 16.2432235808
2 0.5985540759 16.2874849308
3 0.6554659652 17.8361362156
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.660195788104375
@@ 4 2 -459.658569213372232
@@ 4 3 -459.601657324112125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9608 %
Double Excitation Contribution : 3.0392 %
||T1||/||T2|| : 5.6483
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 | | 0.686785 |
| 3 2 | 1 1 | 9 | | 0.686785 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044545 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.042102 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037874 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.042102 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037874 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0732 %
Double Excitation Contribution : 2.9268 %
||T1||/||T2|| : 5.7591
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 | | 0.681917 |
| 3 2 | 1 1 | 9 | | -0.681917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035753 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.042166 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035753 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.042166 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035753 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1497 %
Double Excitation Contribution : 2.8503 %
||T1||/||T2|| : 5.8382
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 | | -0.678104 |
| 3 2 | 2 1 | 10 | | 0.678104 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.034263 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5763834411 15.6841912688
2 0.6006138312 16.3435337226
3 0.6283694446 17.0988023827
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.680739848182895
@@ 4 2 -459.656509458110122
@@ 4 3 -459.628753844716414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1603 %
Double Excitation Contribution (+/-): 0.2344 % / 0.6053 %
||T1||/||T2|| : 10.8667
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 | | 0.687068 |
| 3 2 | 1 1 | 9 | | 0.687068 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.020466 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.020466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0299 %
Double Excitation Contribution (+/-): 0.2457 % / 0.7244 %
||T1||/||T2|| : 10.1038
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 | | 0.690503 |
| 3 2 | 1 1 | 9 | | -0.690503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021532 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.021348 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.021348 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.2153 % / 0.5627 %
||T1||/||T2|| : 11.2937
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 | | -0.678422 |
| 3 2 | 2 1 | 10 | | -0.678422 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.018105 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.018105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
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 : -460.2571232893112665
Iter. 1: Coupled cluster CCSD energy : -460.2721449871900745
Iter. 2: Coupled cluster CCSD energy : -460.2784238051107764
Iter. 3: Coupled cluster CCSD energy : -460.2783532878717097
Iter. 4: Coupled cluster CCSD energy : -460.2784180928233582
Iter. 5: Coupled cluster CCSD energy : -460.2784205033843250
Iter. 6: Coupled cluster CCSD energy : -460.2784212649443703
Iter. 7: Coupled cluster CCSD energy : -460.2784217687180330
Iter. 8: Coupled cluster CCSD energy : -460.2784219068805101
Iter. 9: Coupled cluster CCSD energy : -460.2784217986439899
Iter. 10: Coupled cluster CCSD energy : -460.2784217671867850
Iter. 11: Coupled cluster CCSD energy : -460.2784217630583612
CCSD energy converged to within 0.10D-07 is -460.278421763058
Final 2-norm of the CC vector function: 5.13475413D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.2571232893
Total CCSD energy: -460.2784217631
+--------------------------------------------+
! 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 0.3518995982 9.5756751687
2 0.5758668085 15.6701329788
3 0.5903000791 16.0628822516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.926522164904156
@@ 1 2 -459.702554954595655
@@ 1 3 -459.688121683957320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3956 %
Double Excitation Contribution : 5.6044 %
||T1||/||T2|| : 4.1040
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 | | 0.944155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.130313 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8249 %
Double Excitation Contribution : 34.1751 %
||T1||/||T2|| : 1.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.565731 |
| 1 1 | 2 2 | 23 | | 0.463917 |
| 2 2 | 2 1 | 44 | | -0.171253 |
| 3 3 | 2 1 | 54 | | -0.171253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.311104 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.241435 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.168897 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.168897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8978
Printed all single excitations greater than 0.162265
Printed all double excitations greater than 0.116919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5464 %
Double Excitation Contribution : 17.4536 %
||T1||/||T2|| : 2.1747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.501459 |
| 1 1 | 2 2 | 23 | | 0.609274 |
| 1 1 | 3 2 | 24 | | 0.267836 |
| 2 2 | 1 1 | 43 | | -0.224253 |
| 3 3 | 1 1 | 53 | | -0.224253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.135921 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.101845 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.103763 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.124774 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.124774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.181710
Printed all double excitations greater than 0.083555
--------------------------
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 0.1880114834 5.1160527107
2 0.5433842493 14.7862375826
3 0.5446903368 14.8217780315
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.090410279656737
@@ 1 2 -459.735037513712541
@@ 1 3 -459.733731426208863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3569 %
Double Excitation Contribution (+/-): 0.1290 % / 0.5141 %
||T1||/||T2|| : 12.4294
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 | | 0.956900 |
| 1 1 | 2 2 | 23 | | 0.224008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.017746 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018976 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.016270 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017670 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8897 %
Double Excitation Contribution (+/-): 0.1642 % / 0.9461 %
||T1||/||T2|| : 9.4377
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 | | -0.204997 |
| 1 1 | 2 2 | 23 | | 0.894236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.026136 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.021254 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.022486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021074
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 : 99.0209 %
Double Excitation Contribution (+/-): 0.2627 % / 0.7164 %
||T1||/||T2|| : 10.0566
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 | | -0.279079 |
| 2 2 | 1 1 | 43 | | 0.646212 |
| 3 3 | 1 1 | 53 | | 0.646238 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023100 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023101 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.025051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019790
*******************************************************************************
--------------------------
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 0.1691015574 4.6014874487
2 0.4792719652 13.0416535863
3 0.5416117663 14.7380058652
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.109320205664574
@@ 2 2 -459.799149797851840
@@ 2 3 -459.736809996767249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4125 %
Double Excitation Contribution : 9.5875 %
||T1||/||T2|| : 3.0709
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 | | 0.932387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.222233 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.076499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190171
Printed all double excitations greater than 0.061927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4930 %
Double Excitation Contribution : 7.5070 %
||T1||/||T2|| : 3.5101
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 | | 0.911101 |
| 1 2 | 3 1 | 23 | | 0.228813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.070215 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065931 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.155196 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1045 %
Double Excitation Contribution : 4.8955 %
||T1||/||T2|| : 4.4076
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 | | -0.206502 |
| 1 2 | 3 1 | 23 | | 0.946031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.061310 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.051115 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.078706 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044251
*******************************************************************************
--------------------------
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 0.1531418061 4.1672005257
2 0.4637817556 12.6201435406
3 0.5258117141 14.3080645732
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.125279956911299
@@ 2 2 -459.814640007480989
@@ 2 3 -459.752610049005000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution (+/-): 0.1529 % / 1.9861 %
||T1||/||T2|| : 6.7640
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 | | 0.965303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.097500 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.038187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7676 %
Double Excitation Contribution (+/-): 0.3796 % / 1.8527 %
||T1||/||T2|| : 6.6178
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 | | 0.889562 |
| 1 2 | 3 1 | 23 | | 0.357174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.054455 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.042238 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.078245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3559 %
Double Excitation Contribution (+/-): 0.2563 % / 1.3878 %
||T1||/||T2|| : 7.7345
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 | | -0.329140 |
| 1 2 | 3 1 | 23 | | 0.918174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.058307 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.030254 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
*******************************************************************************
--------------------------
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 0.1691015574 4.6014874487
2 0.4792719652 13.0416535863
3 0.5416117663 14.7380058652
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.109320205664574
@@ 3 2 -459.799149797851840
@@ 3 3 -459.736809996767249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4125 %
Double Excitation Contribution : 9.5875 %
||T1||/||T2|| : 3.0709
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 | | 0.932387 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.222233 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.076499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190171
Printed all double excitations greater than 0.061927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4930 %
Double Excitation Contribution : 7.5070 %
||T1||/||T2|| : 3.5101
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 | | 0.911101 |
| 1 3 | 3 1 | 27 | | 0.228813 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.070215 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065931 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.155196 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1045 %
Double Excitation Contribution : 4.8955 %
||T1||/||T2|| : 4.4076
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 | | -0.206502 |
| 1 3 | 3 1 | 27 | | 0.946031 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.061310 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.051115 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050455 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.078706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044251
*******************************************************************************
--------------------------
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 0.1531418061 4.1672005257
2 0.4637817556 12.6201435406
3 0.5258117141 14.3080645732
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.125279956911299
@@ 3 2 -459.814640007480989
@@ 3 3 -459.752610049005000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution (+/-): 0.1529 % / 1.9861 %
||T1||/||T2|| : 6.7640
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 | | 0.965303 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.097500 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.038187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7676 %
Double Excitation Contribution (+/-): 0.3796 % / 1.8527 %
||T1||/||T2|| : 6.6178
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 | | 0.889562 |
| 1 3 | 3 1 | 27 | | 0.357174 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.054455 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.042238 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.078245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3559 %
Double Excitation Contribution (+/-): 0.2563 % / 1.3878 %
||T1||/||T2|| : 7.7345
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 | | -0.329140 |
| 1 3 | 3 1 | 27 | | 0.918174 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.058307 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.030254 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025645
*******************************************************************************
--------------------------
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 0.5913132409 16.0904517878
2 0.5925477527 16.1240445613
3 0.6427198638 17.4892971524
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.687108522112453
@@ 4 2 -459.685874010363648
@@ 4 3 -459.635701899290837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0856 %
Double Excitation Contribution : 4.9144 %
||T1||/||T2|| : 4.3987
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 | | 0.681034 |
| 3 2 | 1 1 | 9 | | 0.681034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.054980 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.050780 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.050780 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.054980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.044337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4362 %
Double Excitation Contribution : 4.5638 %
||T1||/||T2|| : 4.5729
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 | | 0.676691 |
| 3 2 | 1 1 | 9 | | -0.676691 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.052163 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.052163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195383
Printed all double excitations greater than 0.042726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8476 %
Double Excitation Contribution : 68.1524 %
||T1||/||T2|| : 0.6836
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 | | 0.396077 |
| 3 2 | 2 1 | 10 | | 0.396077 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.747332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.112867
Printed all double excitations greater than 0.165109
*******************************************************************************
--------------------------
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 0.5725455646 15.5797573358
2 0.5905921919 16.0708310454
3 0.5986555346 16.2902457604
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.705876198466115
@@ 4 2 -459.687829571150473
@@ 4 3 -459.679766228494486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8546 %
Double Excitation Contribution (+/-): 0.2017 % / 0.9437 %
||T1||/||T2|| : 9.2900
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 | | 0.686819 |
| 3 2 | 1 1 | 9 | | 0.686819 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.026992 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3631 %
Double Excitation Contribution (+/-): 0.2096 % / 11.4273 %
||T1||/||T2|| : 2.7556
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 | | 0.661040 |
| 3 2 | 1 1 | 9 | | -0.661040 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.294978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.188003
Printed all double excitations greater than 0.068226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2915 %
Double Excitation Contribution (+/-): 0.2543 % / 13.4542 %
||T1||/||T2|| : 2.5089
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 | | 0.627139 |
| 2 3 | 2 1 | 20 | | 0.191797 |
| 3 2 | 1 1 | 9 | | -0.627139 |
| 3 2 | 2 1 | 10 | | -0.191797 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.324726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.185786
Printed all double excitations greater than 0.074050
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 : -460.2784217630583612
Iter. 1: Coupled cluster CC3 energy : -460.2869092998067231
Iter. 2: Coupled cluster CC3 energy : -460.2873500261581512
Iter. 3: Coupled cluster CC3 energy : -460.2876205908781344
Iter. 4: Coupled cluster CC3 energy : -460.2876403981892963
Iter. 5: Coupled cluster CC3 energy : -460.2876361761567523
Iter. 6: Coupled cluster CC3 energy : -460.2876359986090620
Iter. 7: Coupled cluster CC3 energy : -460.2876358439464184
Iter. 8: Coupled cluster CC3 energy : -460.2876356453973585
Iter. 9: Coupled cluster CC3 energy : -460.2876356343938937
Iter. 10: Coupled cluster CC3 energy : -460.2876356302887189
CC3 energy converged to within 0.10D-07 is -460.287635630289
Final 2-norm of the CC vector function: 4.31160663D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.2784217631
Total CC3 energy: -460.2876356303
+--------------------------------------------+
! 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= 0.590300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465605477 9.4303922155
2 0.5331291243 14.5071814356
3 0.5829257343 15.8622161216
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.941075082587133
@@ 1 2 -459.754506505961501
@@ 1 3 -459.704709896001020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2504 %
Double Excitation Contribution : 6.7496 %
||T1||/||T2|| : 3.7169
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 | | 0.939994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.153035 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6094 %
Double Excitation Contribution : 61.3906 %
||T1||/||T2|| : 0.7930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.509384 |
| 1 1 | 1 2 | 22 | | -0.147504 |
| 1 1 | 2 2 | 23 | | 0.201053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.382871 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.219605 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.347114 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.347114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8703
Printed all single excitations greater than 0.124273
Printed all double excitations greater than 0.156704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3912 %
Double Excitation Contribution : 13.6088 %
||T1||/||T2|| : 2.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.188253 |
| 1 1 | 2 2 | 23 | | 0.808239 |
| 1 1 | 3 2 | 24 | | 0.292074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.088110 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.086316 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.136539 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.077134 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.109913 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.109913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.185894
Printed all double excitations greater than 0.073780
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= 0.582926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346586 9.431083
2 0.533339 14.512902
3 0.582955 15.863019
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.704680380805371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2528 %
Double Excitation Contribution : 6.7472 %
||T1||/||T2|| : 3.7177
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 | | 0.940007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.152981 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193135
Printed all double excitations greater than 0.051951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7046 %
Double Excitation Contribution : 61.2954 %
||T1||/||T2|| : 0.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.509960 |
| 1 1 | 1 2 | 22 | | -0.147468 |
| 1 1 | 2 2 | 23 | | 0.201533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.382810 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.219822 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.346394 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.346394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8702
Printed all single excitations greater than 0.124426
Printed all double excitations greater than 0.156583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4013 %
Double Excitation Contribution : 13.5987 %
||T1||/||T2|| : 2.5206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.188962 |
| 1 1 | 2 2 | 23 | | 0.808070 |
| 1 1 | 3 2 | 24 | | 0.292053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.088225 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.085874 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.136170 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.077081 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.109900 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.109900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.185905
Printed all double excitations greater than 0.073753
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= 0.533339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346773 9.436166
2 0.534695 14.549801
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= 0.534695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346769 9.436052
2 0.534662 14.548905
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.752973192680429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2777 %
Double Excitation Contribution : 6.7223 %
||T1||/||T2|| : 3.7250
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 | | 0.940099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.152544 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3409 %
Double Excitation Contribution : 60.6591 %
||T1||/||T2|| : 0.8053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.513945 |
| 1 1 | 1 2 | 22 | | -0.147348 |
| 1 1 | 2 2 | 23 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.382480 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.221127 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.341538 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.341538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
Printed all single excitations greater than 0.125445
Printed all double excitations greater than 0.155768
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347411 9.453524
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347409 9.453478
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.940226693854470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3641 %
Double Excitation Contribution : 6.6359 %
||T1||/||T2|| : 3.7510
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 | | 0.940425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.150866 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.057299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193250
Printed all double excitations greater than 0.051520
--------------------------
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= 0.544690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891767807 5.1477620642
2 0.5417140600 14.7407894194
3 0.5434709762 14.7885975410
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.098458849551776
@@ 1 2 -459.745921570260293
@@ 1 3 -459.744164654065059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2723 %
Double Excitation Contribution (+/-): 0.1462 % / 0.5815 %
||T1||/||T2|| : 11.6798
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 | | 0.956984 |
| 1 1 | 2 2 | 23 | | 0.222981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020021 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020730 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017280 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019137 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.2041 % / 1.2868 %
||T1||/||T2|| : 8.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.241649 |
| 1 1 | 2 2 | 23 | | 0.885920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029952 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.031310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7115 %
Double Excitation Contribution (+/-): 0.3144 % / 0.9740 %
||T1||/||T2|| : 8.7528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.212935 |
| 2 2 | 1 1 | 43 | | 0.668442 |
| 3 3 | 1 1 | 53 | | 0.668429 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033095 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033094 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022702
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= 0.543471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189177 5.147766
2 0.541715 14.740810
3 0.543470 14.788574
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.744165521046966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2723 %
Double Excitation Contribution (+/-): 0.1462 % / 0.5815 %
||T1||/||T2|| : 11.6798
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 | | 0.956984 |
| 1 1 | 2 2 | 23 | | 0.222981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020021 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020730 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017280 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019137 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.2041 % / 1.2868 %
||T1||/||T2|| : 8.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.241655 |
| 1 1 | 2 2 | 23 | | 0.885919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029952 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.031310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7115 %
Double Excitation Contribution (+/-): 0.3144 % / 0.9741 %
||T1||/||T2|| : 8.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.212985 |
| 2 2 | 1 1 | 43 | | 0.668425 |
| 3 3 | 1 1 | 53 | | 0.668412 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033091 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033090 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022703
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= 0.541715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189177 5.147771
2 0.541716 14.740840
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 -459.745919725848580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2723 %
Double Excitation Contribution (+/-): 0.1462 % / 0.5815 %
||T1||/||T2|| : 11.6798
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 | | 0.956984 |
| 1 1 | 2 2 | 23 | | 0.222981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020021 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020730 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017280 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019137 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.2041 % / 1.2868 %
||T1||/||T2|| : 8.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.241655 |
| 1 1 | 2 2 | 23 | | 0.885918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029952 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.031310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189426 5.154535
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189426 5.154534
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 -460.098209983595268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2828 %
Double Excitation Contribution (+/-): 0.1440 % / 0.5733 %
||T1||/||T2|| : 11.7653
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 | | 0.956982 |
| 1 1 | 2 2 | 23 | | 0.223112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.019678 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.020512 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017191 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018984 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016938
*******************************************************************************
--------------------------
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= 0.541612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614278489 4.3926752174
2 0.4745229085 12.9124251794
3 0.5380327646 14.6406162749
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.126207781434289
@@ 2 2 -459.813112721797495
@@ 2 3 -459.749602865696318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5755 %
Double Excitation Contribution : 12.4245 %
||T1||/||T2|| : 2.6549
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 | | 0.916610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.265639 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.086097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.187164
Printed all double excitations greater than 0.070497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2966 %
Double Excitation Contribution : 10.7034 %
||T1||/||T2|| : 2.8884
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 | | 0.893976 |
| 1 2 | 3 1 | 23 | | 0.215678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.107155 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074213 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.200512 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.188994
Printed all double excitations greater than 0.065432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1132 %
Double Excitation Contribution : 10.8868 %
||T1||/||T2|| : 2.8610
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 | | -0.226425 |
| 1 2 | 3 1 | 23 | | 0.907402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241399 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.082919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188800
Printed all double excitations greater than 0.065990
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= 0.538033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161442 4.393050
2 0.474521 12.912367
3 0.538041 14.640838
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.749594700259308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5761 %
Double Excitation Contribution : 12.4239 %
||T1||/||T2|| : 2.6550
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 | | 0.916616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.265631 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.086094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.187164
Printed all double excitations greater than 0.070495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2964 %
Double Excitation Contribution : 10.7036 %
||T1||/||T2|| : 2.8884
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 | | 0.893992 |
| 1 2 | 3 1 | 23 | | 0.215635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.107153 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074216 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.200516 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.188994
Printed all double excitations greater than 0.065433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1126 %
Double Excitation Contribution : 10.8874 %
||T1||/||T2|| : 2.8609
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 | | -0.226317 |
| 1 2 | 3 1 | 23 | | 0.907427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241414 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.082922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188799
Printed all double excitations greater than 0.065992
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= 0.474521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161704 4.400182
2 0.474641 12.915647
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= 0.474641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161703 4.400170
2 0.474641 12.915649
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.812994251820385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6731 %
Double Excitation Contribution : 12.3269 %
||T1||/||T2|| : 2.6669
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 | | 0.917170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.264180 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.085835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.187268
Printed all double excitations greater than 0.070219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4237 %
Double Excitation Contribution : 10.5763 %
||T1||/||T2|| : 2.9078
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 | | 0.894777 |
| 1 2 | 3 1 | 23 | | 0.215826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.105860 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.074151 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.198718 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.084389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162855 4.431507
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162851 4.431411
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.124784259776163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0475 %
Double Excitation Contribution : 11.9525 %
||T1||/||T2|| : 2.7141
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 | | 0.919301 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.258565 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.084803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.187667
Printed all double excitations greater than 0.069145
*******************************************************************************
--------------------------
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= 0.525812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477872387 4.0214953344
2 0.4589131901 12.4876631336
3 0.5065789642 13.7847148283
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.139848391557450
@@ 2 2 -459.828722440233946
@@ 2 3 -459.781056666059726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2189 %
Double Excitation Contribution (+/-): 0.1816 % / 2.5995 %
||T1||/||T2|| : 5.9125
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 | | 0.961331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117970 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.043177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4928 %
Double Excitation Contribution (+/-): 0.6986 % / 3.8085 %
||T1||/||T2|| : 4.6029
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 | | -0.199949 |
| 1 2 | 2 1 | 22 | | 0.874421 |
| 1 2 | 3 1 | 23 | | 0.353638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.118069 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.064075 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.107602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1438 %
Double Excitation Contribution (+/-): 0.8526 % / 47.0036 %
||T1||/||T2|| : 1.0438
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 | | -0.218328 |
| 1 2 | 2 1 | 22 | | -0.503366 |
| 1 2 | 3 1 | 23 | | 0.272653 |
| 1 2 | 4 1 | 24 | | -0.160098 |
| 1 2 | 6 1 | 26 | | 0.318767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.645216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144421
Printed all double excitations greater than 0.138356
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= 0.506579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147848 4.023156
2 0.458963 12.489031
3 0.507038 13.797192
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= 0.507038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147848 4.023144
2 0.458964 12.489049
3 0.507030 13.796976
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.780606077748587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2257 %
Double Excitation Contribution (+/-): 0.1813 % / 2.5930 %
||T1||/||T2|| : 5.9199
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 | | 0.961379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117752 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.043140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197206
Printed all double excitations greater than 0.033312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5350 %
Double Excitation Contribution (+/-): 0.6934 % / 3.7716 %
||T1||/||T2|| : 4.6256
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 | | -0.199336 |
| 1 2 | 2 1 | 22 | | 0.874798 |
| 1 2 | 3 1 | 23 | | 0.353522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117017 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.063764 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.107243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.3753 %
Double Excitation Contribution (+/-): 0.8499 % / 46.7749 %
||T1||/||T2|| : 1.0487
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 | | -0.217620 |
| 1 2 | 2 1 | 22 | | -0.501095 |
| 1 2 | 3 1 | 23 | | 0.281447 |
| 1 2 | 4 1 | 24 | | -0.160377 |
| 1 2 | 6 1 | 26 | | 0.318482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.643545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144742
Printed all double excitations greater than 0.138021
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= 0.458964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147993 4.027099
2 0.459087 12.492396
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= 0.459087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147993 4.027098
2 0.459087 12.492403
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.828548240631221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2422 %
Double Excitation Contribution (+/-): 0.1806 % / 2.5772 %
||T1||/||T2|| : 5.9381
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 | | 0.961494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117239 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6331 %
Double Excitation Contribution (+/-): 0.6809 % / 3.6860 %
||T1||/||T2|| : 4.6797
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 | | -0.197867 |
| 1 2 | 2 1 | 22 | | 0.875576 |
| 1 2 | 3 1 | 23 | | 0.353425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.114596 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.063020 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.106345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041794
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148863 4.050766
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148863 4.050756
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 -460.138773076743519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3310 %
Double Excitation Contribution (+/-): 0.1767 % / 2.4923 %
||T1||/||T2|| : 6.0389
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 | | 0.962083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.114465 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.042489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032674
*******************************************************************************
--------------------------
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= 0.541612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614278489 4.3926752174
2 0.4745229085 12.9124251794
3 0.5380327646 14.6406162749
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.126207781434289
@@ 3 2 -459.813112721797495
@@ 3 3 -459.749602865696318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5755 %
Double Excitation Contribution : 12.4245 %
||T1||/||T2|| : 2.6549
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 | | 0.916610 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.265639 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.086097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.187164
Printed all double excitations greater than 0.070497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2966 %
Double Excitation Contribution : 10.7034 %
||T1||/||T2|| : 2.8884
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 | | 0.893976 |
| 1 3 | 3 1 | 27 | | 0.215678 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.107155 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074213 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.200512 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.188994
Printed all double excitations greater than 0.065432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1132 %
Double Excitation Contribution : 10.8868 %
||T1||/||T2|| : 2.8610
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 | | -0.226425 |
| 1 3 | 3 1 | 27 | | 0.907402 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241399 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.082919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188800
Printed all double excitations greater than 0.065990
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= 0.538033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161442 4.393050
2 0.474521 12.912367
3 0.538041 14.640838
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.749594700259308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5761 %
Double Excitation Contribution : 12.4239 %
||T1||/||T2|| : 2.6550
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 | | 0.916616 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.265631 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.086094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.187164
Printed all double excitations greater than 0.070495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2964 %
Double Excitation Contribution : 10.7036 %
||T1||/||T2|| : 2.8884
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 | | 0.893992 |
| 1 3 | 3 1 | 27 | | 0.215635 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.107153 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074216 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.200516 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.188994
Printed all double excitations greater than 0.065433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1126 %
Double Excitation Contribution : 10.8874 %
||T1||/||T2|| : 2.8609
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 | | -0.226317 |
| 1 3 | 3 1 | 27 | | 0.907427 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241414 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.082922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.188799
Printed all double excitations greater than 0.065992
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= 0.474521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161704 4.400182
2 0.474641 12.915647
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= 0.474641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161703 4.400170
2 0.474641 12.915649
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.812994251820385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6731 %
Double Excitation Contribution : 12.3269 %
||T1||/||T2|| : 2.6669
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 | | 0.917170 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.264180 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.085835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.187268
Printed all double excitations greater than 0.070219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4237 %
Double Excitation Contribution : 10.5763 %
||T1||/||T2|| : 2.9078
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 | | 0.894777 |
| 1 3 | 3 1 | 27 | | 0.215826 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.105860 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.074151 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.198718 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.084389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162855 4.431507
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162851 4.431411
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.124784259776163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0475 %
Double Excitation Contribution : 11.9525 %
||T1||/||T2|| : 2.7141
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 | | 0.919301 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.258565 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.084803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.187667
Printed all double excitations greater than 0.069145
*******************************************************************************
--------------------------
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= 0.525812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477872387 4.0214953344
2 0.4589131901 12.4876631336
3 0.5065789642 13.7847148283
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.139848391557450
@@ 3 2 -459.828722440233946
@@ 3 3 -459.781056666059726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2189 %
Double Excitation Contribution (+/-): 0.1816 % / 2.5995 %
||T1||/||T2|| : 5.9125
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 | | 0.961331 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117970 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.043177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4928 %
Double Excitation Contribution (+/-): 0.6986 % / 3.8085 %
||T1||/||T2|| : 4.6029
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 | | -0.199949 |
| 1 3 | 2 1 | 26 | | 0.874421 |
| 1 3 | 3 1 | 27 | | 0.353638 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.118069 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.064075 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.107602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1438 %
Double Excitation Contribution (+/-): 0.8526 % / 47.0036 %
||T1||/||T2|| : 1.0438
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 | | -0.218328 |
| 1 3 | 2 1 | 26 | | -0.503366 |
| 1 3 | 3 1 | 27 | | 0.272653 |
| 1 3 | 4 1 | 28 | | -0.160098 |
| 1 3 | 6 1 | 30 | | 0.318767 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.645216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144421
Printed all double excitations greater than 0.138356
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= 0.506579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147848 4.023156
2 0.458963 12.489031
3 0.507038 13.797192
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= 0.507038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147848 4.023144
2 0.458964 12.489049
3 0.507030 13.796976
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.780606077748587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2257 %
Double Excitation Contribution (+/-): 0.1813 % / 2.5930 %
||T1||/||T2|| : 5.9199
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 | | 0.961379 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117752 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.043140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197206
Printed all double excitations greater than 0.033312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5350 %
Double Excitation Contribution (+/-): 0.6934 % / 3.7716 %
||T1||/||T2|| : 4.6256
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 | | -0.199336 |
| 1 3 | 2 1 | 26 | | 0.874798 |
| 1 3 | 3 1 | 27 | | 0.353522 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117017 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.063764 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.107243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.3753 %
Double Excitation Contribution (+/-): 0.8499 % / 46.7749 %
||T1||/||T2|| : 1.0487
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 | | -0.217620 |
| 1 3 | 2 1 | 26 | | -0.501095 |
| 1 3 | 3 1 | 27 | | 0.281447 |
| 1 3 | 4 1 | 28 | | -0.160377 |
| 1 3 | 6 1 | 30 | | 0.318482 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.643545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144742
Printed all double excitations greater than 0.138021
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= 0.458964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147993 4.027099
2 0.459087 12.492396
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= 0.459087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147993 4.027098
2 0.459087 12.492403
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.828548240631221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2422 %
Double Excitation Contribution (+/-): 0.1806 % / 2.5772 %
||T1||/||T2|| : 5.9381
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 | | 0.961494 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117239 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6331 %
Double Excitation Contribution (+/-): 0.6809 % / 3.6860 %
||T1||/||T2|| : 4.6797
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 | | -0.197867 |
| 1 3 | 2 1 | 26 | | 0.875576 |
| 1 3 | 3 1 | 27 | | 0.353425 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.114596 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.063020 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.106345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041794
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148863 4.050766
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148863 4.050756
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 -460.138773076743519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3310 %
Double Excitation Contribution (+/-): 0.1767 % / 2.4923 %
||T1||/||T2|| : 6.0389
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 | | 0.962083 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.114465 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.042489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032674
*******************************************************************************
--------------------------
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= 0.642720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5361222407 14.5886282744
2 0.5897764613 16.0486338865
3 0.5905718255 16.0702768468
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.751513389617060
@@ 4 2 -459.697859168986952
@@ 4 3 -459.697063804804145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9323 %
Double Excitation Contribution : 99.0677 %
||T1||/||T2|| : 0.0970
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 | | -0.052692 |
| 2 3 | 2 1 | 20 | | 0.041482 |
| 3 2 | 1 1 | 9 | | -0.052692 |
| 3 2 | 2 1 | 10 | | 0.041482 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.934598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.019312
Printed all double excitations greater than 0.199065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9045 %
Double Excitation Contribution : 6.0955 %
||T1||/||T2|| : 3.9250
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 | | 0.675234 |
| 3 2 | 1 1 | 9 | | 0.675234 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.057891 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057936 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.065607 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065607 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3950 %
Double Excitation Contribution : 5.6050 %
||T1||/||T2|| : 4.1038
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 | | 0.673104 |
| 3 2 | 1 1 | 9 | | -0.673104 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.065199 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194314
Printed all double excitations greater than 0.047350
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= 0.590572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539133 14.670549
2 0.589844 16.050482
3 0.590613 16.071385
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.697023097466285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0290 %
Double Excitation Contribution : 98.9710 %
||T1||/||T2|| : 0.1020
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 | | -0.056512 |
| 2 3 | 2 1 | 20 | | 0.042213 |
| 3 2 | 1 1 | 9 | | -0.056512 |
| 3 2 | 2 1 | 10 | | 0.042213 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.933275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.020288
Printed all double excitations greater than 0.198968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8941 %
Double Excitation Contribution : 6.1059 %
||T1||/||T2|| : 3.9214
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 | | 0.675149 |
| 3 2 | 1 1 | 9 | | 0.675149 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.060912 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057811 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.065276 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065276 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193798
Printed all double excitations greater than 0.049420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4216 %
Double Excitation Contribution : 5.5784 %
||T1||/||T2|| : 4.1142
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 | | 0.673201 |
| 3 2 | 1 1 | 9 | | -0.673201 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.064847 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.064847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047237
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= 0.589844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539174 14.671658
2 0.589845 16.050497
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.697790700812902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0301 %
Double Excitation Contribution : 98.9699 %
||T1||/||T2|| : 0.1020
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 | | -0.056565 |
| 2 3 | 2 1 | 20 | | 0.042204 |
| 3 2 | 1 1 | 9 | | -0.056565 |
| 3 2 | 2 1 | 10 | | 0.042204 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.933269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.020299
Printed all double excitations greater than 0.198967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8935 %
Double Excitation Contribution : 6.1065 %
||T1||/||T2|| : 3.9212
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 | | 0.675147 |
| 3 2 | 1 1 | 9 | | 0.675147 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.060956 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057810 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.065276 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.065276 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049422
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541922 14.746441
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541777 14.742492
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541784 14.742701
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.745851338931288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1345 %
Double Excitation Contribution : 98.8655 %
||T1||/||T2|| : 0.1071
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 | | -0.060310 |
| 2 3 | 2 1 | 20 | | 0.043126 |
| 3 2 | 1 1 | 9 | | -0.060310 |
| 3 2 | 2 1 | 10 | | 0.043126 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.932018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.021302
Printed all double excitations greater than 0.198862
*******************************************************************************
--------------------------
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= 0.598656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4867097933 13.2440471848
2 0.5710228106 15.5383210908
3 0.5928821756 16.1331446708
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.800925836969384
@@ 4 2 -459.716612819730130
@@ 4 3 -459.694753454712838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2861 %
Double Excitation Contribution (+/-): 0.2723 % / 98.4416 %
||T1||/||T2|| : 0.1141
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 | | -0.056106 |
| 2 3 | 2 1 | 20 | | 0.053456 |
| 3 2 | 1 1 | 9 | | 0.056106 |
| 3 2 | 2 1 | 10 | | -0.053456 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.932259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.022681
Printed all double excitations greater than 0.198710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5770 %
Double Excitation Contribution (+/-): 0.2525 % / 1.1705 %
||T1||/||T2|| : 8.3232
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 | | 0.686675 |
| 3 2 | 1 1 | 9 | | 0.686675 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033336 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2621 %
Double Excitation Contribution (+/-): 0.2850 % / 1.4529 %
||T1||/||T2|| : 7.5195
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 | | 0.688354 |
| 3 2 | 1 1 | 9 | | -0.688354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028175 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.033977 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033977 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026366
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= 0.592882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487047 13.253219
2 0.571018 15.538180
3 0.592877 16.133005
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.694758577692483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2935 %
Double Excitation Contribution (+/-): 0.2727 % / 98.4338 %
||T1||/||T2|| : 0.1145
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 | | -0.056391 |
| 2 3 | 2 1 | 20 | | 0.053494 |
| 3 2 | 1 1 | 9 | | 0.056391 |
| 3 2 | 2 1 | 10 | | -0.053494 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.932123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.022746
Printed all double excitations greater than 0.198702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5770 %
Double Excitation Contribution (+/-): 0.2525 % / 1.1705 %
||T1||/||T2|| : 8.3232
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 | | 0.686675 |
| 3 2 | 1 1 | 9 | | 0.686675 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033336 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2620 %
Double Excitation Contribution (+/-): 0.2850 % / 1.4530 %
||T1||/||T2|| : 7.5192
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 | | 0.688352 |
| 3 2 | 1 1 | 9 | | -0.688352 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028175 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.033978 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033978 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026366
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= 0.571018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488305 13.287460
2 0.571039 15.538752
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.716596968427723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3280 %
Double Excitation Contribution (+/-): 0.2738 % / 98.3982 %
||T1||/||T2|| : 0.1160
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 | | -0.057435 |
| 2 3 | 2 1 | 20 | | 0.053968 |
| 3 2 | 1 1 | 9 | | 0.057435 |
| 3 2 | 2 1 | 10 | | -0.053968 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.931616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.023048
Printed all double excitations greater than 0.198668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5799 %
Double Excitation Contribution (+/-): 0.2518 % / 1.1683 %
||T1||/||T2|| : 8.3318
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 | | 0.686682 |
| 3 2 | 1 1 | 9 | | 0.686682 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033280 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023833
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492780 13.409231
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492550 13.402968
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492562 13.403288
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.795073853921508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4573 %
Double Excitation Contribution (+/-): 0.2776 % / 98.2652 %
||T1||/||T2|| : 0.1216
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 | | -0.061564 |
| 2 3 | 2 1 | 20 | | 0.055279 |
| 3 2 | 1 1 | 9 | | 0.061564 |
| 3 2 | 2 1 | 10 | | -0.055279 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.929831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.024143
Printed all double excitations greater than 0.198537
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0464430404
Total MP2 energy: -460.2559797306
Total CC2 energy: -460.2571232893
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3540090 | 9.63307 | 77695.992 | 97.04 |
| ^1A1 | 2 | 0.5937003 | 16.15541 | 130302.148 | 96.50 |
| ^1A1 | 3 | 0.5969280 | 16.24324 | 131010.562 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1876782 | 5.10698 | 41190.604 | 99.54 |
| ^3A1 | 2 | 0.5445540 | 14.81807 | 119515.792 | 99.30 |
| ^3A1 | 3 | 0.5475190 | 14.89875 | 120166.530 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1772433 | 4.82303 | 38900.400 | 95.25 |
| ^1B1 | 2 | 0.4810396 | 13.08975 | 105575.980 | 95.02 |
| ^1B1 | 3 | 0.5449470 | 14.82876 | 119602.038 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1576749 | 4.29055 | 34605.637 | 98.85 |
| ^3B1 | 2 | 0.4659061 | 12.67795 | 102254.560 | 98.52 |
| ^3B1 | 3 | 0.5277968 | 14.36208 | 115838.004 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1772433 | 4.82303 | 38900.400 | 95.25 |
| ^1B2 | 2 | 0.4810396 | 13.08975 | 105575.980 | 95.02 |
| ^1B2 | 3 | 0.5449470 | 14.82876 | 119602.038 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1576749 | 4.29055 | 34605.637 | 98.85 |
| ^3B2 | 2 | 0.4659061 | 12.67795 | 102254.560 | 98.52 |
| ^3B2 | 3 | 0.5277968 | 14.36208 | 115838.004 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5969275 | 16.24322 | 131010.442 | 96.96 |
| ^1A2 | 2 | 0.5985541 | 16.28748 | 131367.434 | 97.07 |
| ^1A2 | 3 | 0.6554660 | 17.83614 | 143858.150 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5763834 | 15.68419 | 126501.542 | 99.16 |
| ^3A2 | 2 | 0.6006138 | 16.34353 | 131819.498 | 99.03 |
| ^3A2 | 3 | 0.6283694 | 17.09880 | 137911.151 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9031142984
2 ^1A1 -459.6634230129
3 ^1A1 -459.6601952426
1 ^3A1 -460.0694450872
2 ^3A1 -459.7125692684
3 ^3A1 -459.7096042867
1 ^1B1 -460.0798800248
2 ^1B1 -459.7760837257
3 ^1B1 -459.7121763017
1 ^3B1 -460.0994484032
2 ^3B1 -459.7912172267
3 ^3B1 -459.7293265026
1 ^1B2 -460.0798800248
2 ^1B2 -459.7760837257
3 ^1B2 -459.7121763017
1 ^3B2 -460.0994484032
2 ^3B2 -459.7912172267
3 ^3B2 -459.7293265026
1 ^1A2 -459.6601957881
2 ^1A2 -459.6585692134
3 ^1A2 -459.6016573241
1 ^3A2 -459.6807398482
2 ^3A2 -459.6565094581
3 ^3A2 -459.6287538447
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.2571232893
Total CCSD energy: -460.2784217631
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3518996 | 9.57568 | 77233.034 | 94.40 |
| ^1A1 | 2 | 0.5758668 | 15.67013 | 126388.154 | 65.82 |
| ^1A1 | 3 | 0.5903001 | 16.06288 | 129555.891 | 82.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1880115 | 5.11605 | 41263.751 | 99.36 |
| ^3A1 | 2 | 0.5433842 | 14.78624 | 119259.057 | 98.89 |
| ^3A1 | 3 | 0.5446903 | 14.82178 | 119545.710 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1691016 | 4.60149 | 37113.502 | 90.41 |
| ^1B1 | 2 | 0.4792720 | 13.04165 | 105188.037 | 92.49 |
| ^1B1 | 3 | 0.5416118 | 14.73801 | 118870.042 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1531418 | 4.16720 | 33610.741 | 97.86 |
| ^3B1 | 2 | 0.4637818 | 12.62014 | 101788.329 | 97.77 |
| ^3B1 | 3 | 0.5258117 | 14.30806 | 115402.331 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1691016 | 4.60149 | 37113.502 | 90.41 |
| ^1B2 | 2 | 0.4792720 | 13.04165 | 105188.037 | 92.49 |
| ^1B2 | 3 | 0.5416118 | 14.73801 | 118870.042 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1531418 | 4.16720 | 33610.741 | 97.86 |
| ^3B2 | 2 | 0.4637818 | 12.62014 | 101788.329 | 97.77 |
| ^3B2 | 3 | 0.5258117 | 14.30806 | 115402.331 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5913132 | 16.09045 | 129778.254 | 95.09 |
| ^1A2 | 2 | 0.5925478 | 16.12404 | 130049.198 | 95.44 |
| ^1A2 | 3 | 0.6427199 | 17.48930 | 141060.704 | 31.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5725456 | 15.57976 | 125659.226 | 98.85 |
| ^3A2 | 2 | 0.5905922 | 16.07083 | 129620.002 | 88.36 |
| ^3A2 | 3 | 0.5986555 | 16.29025 | 131389.702 | 86.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9265221649
2 ^1A1 -459.7025549546
3 ^1A1 -459.6881216840
1 ^3A1 -460.0904102797
2 ^3A1 -459.7350375137
3 ^3A1 -459.7337314262
1 ^1B1 -460.1093202057
2 ^1B1 -459.7991497979
3 ^1B1 -459.7368099968
1 ^3B1 -460.1252799569
2 ^3B1 -459.8146400075
3 ^3B1 -459.7526100490
1 ^1B2 -460.1093202057
2 ^1B2 -459.7991497979
3 ^1B2 -459.7368099968
1 ^3B2 -460.1252799569
2 ^3B2 -459.8146400075
3 ^3B2 -459.7526100490
1 ^1A2 -459.6871085221
2 ^1A2 -459.6858740104
3 ^1A2 -459.6357018993
1 ^3A2 -459.7058761985
2 ^3A2 -459.6878295712
3 ^3A2 -459.6797662285
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.2784217631
Total CC3 energy: -460.2876356303
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3474089 | 9.45348 | 76247.448 | 93.36 |
| ^1A1 | 2 | 0.5346624 | 14.54891 | 117344.840 | 39.34 |
| ^1A1 | 3 | 0.5829552 | 15.86302 | 127943.887 | 86.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1894256 | 5.15453 | 41574.124 | 99.28 |
| ^3A1 | 2 | 0.5417159 | 14.74084 | 118892.897 | 98.51 |
| ^3A1 | 3 | 0.5434701 | 14.78857 | 119277.901 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1628514 | 4.43141 | 35741.744 | 88.05 |
| ^1B1 | 2 | 0.4746414 | 12.91565 | 104171.741 | 89.42 |
| ^1B1 | 3 | 0.5380409 | 14.64084 | 118086.334 | 89.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1488626 | 4.05076 | 32671.554 | 97.33 |
| ^3B1 | 2 | 0.4590874 | 12.49240 | 100758.035 | 95.63 |
| ^3B1 | 3 | 0.5070296 | 13.79698 | 111280.123 | 52.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1628514 | 4.43141 | 35741.744 | 88.05 |
| ^1B2 | 2 | 0.4746414 | 12.91565 | 104171.741 | 89.42 |
| ^1B2 | 3 | 0.5380409 | 14.64084 | 118086.334 | 89.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1488626 | 4.05076 | 32671.554 | 97.33 |
| ^3B2 | 2 | 0.4590874 | 12.49240 | 100758.035 | 95.63 |
| ^3B2 | 3 | 0.5070296 | 13.79698 | 111280.123 | 52.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5417843 | 14.74270 | 118907.907 | 1.13 |
| ^1A2 | 2 | 0.5898449 | 16.05050 | 129455.997 | 93.89 |
| ^1A2 | 3 | 0.5906125 | 16.07138 | 129624.467 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4925618 | 13.40329 | 108104.813 | 1.46 |
| ^3A2 | 2 | 0.5710387 | 15.53875 | 125328.499 | 98.58 |
| ^3A2 | 3 | 0.5928771 | 16.13301 | 130121.471 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9402266939
2 ^1A1 -459.7529731927
3 ^1A1 -459.7046803808
1 ^3A1 -460.0982099836
2 ^3A1 -459.7459197258
3 ^3A1 -459.7441655210
1 ^1B1 -460.1247842598
2 ^1B1 -459.8129942518
3 ^1B1 -459.7495947003
1 ^3B1 -460.1387730767
2 ^3B1 -459.8285482406
3 ^3B1 -459.7806060777
1 ^1B2 -460.1247842598
2 ^1B2 -459.8129942518
3 ^1B2 -459.7495947003
1 ^3B2 -460.1387730767
2 ^3B2 -459.8285482406
3 ^3B2 -459.7806060777
1 ^1A2 -459.7458513389
2 ^1A2 -459.6977907008
3 ^1A2 -459.6970230975
1 ^3A2 -459.7950738539
2 ^3A2 -459.7165969684
3 ^3A2 -459.6947585777
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1327.137 369.040
Date and time (Linux) : Thu Jan 16 08:49:43 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 8 seconds
Total wall time used in DALTON: 6 minutes 9 seconds
Date and time (Linux) : Thu Jan 16 08:49:43 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink