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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:56 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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
----------------------------
8 : 0.00000000 0.00000000 0.94302840 Isotope 1
6 : 0.00000000 0.00000000 -1.25697160 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2569715964
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.292480 0.000000 1.000000 0.000000
IC 9.292480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 54385.80 MHz ( 1.814115 cm-1)
@ Nuclear repulsion energy : 21.818181818182 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00239765 0.00609422 0.02032812
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 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: 6 2 2 0
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
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
-0.147776
Huckel EWMO eigenvalues for symmetry : 2
-0.710251 -0.312849
Huckel EWMO eigenvalues for symmetry : 3
-0.710251 -0.312849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:56 2019
Host name : nazare070.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -112.494514350 2.04D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.007545
@ MULPOP C 0.27; O -0.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.732534259 3.82D-01 -2.38D-01 5 1 1 0
Virial theorem: -V/T = 2.002356
@ MULPOP C 0.04; O -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.742078839 1.52D-01 -9.54D-03 5 1 1 0
Virial theorem: -V/T = 2.002626
@ MULPOP C 0.16; O -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.743070861 8.67D-02 -9.92D-04 5 1 1 0
Virial theorem: -V/T = 2.004439
@ MULPOP C 0.10; O -0.10;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.743449472 8.48D-03 -3.79D-04 5 1 1 0
Virial theorem: -V/T = 2.003610
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 6 -112.743457824 3.18D-03 -8.35D-06 5 1 1 0
Virial theorem: -V/T = 2.003606
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 7 -112.743458556 4.62D-04 -7.32D-07 5 1 1 0
Virial theorem: -V/T = 2.003619
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 8 -112.743458581 5.37D-05 -2.57D-08 5 1 1 0
Virial theorem: -V/T = 2.003621
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 9 -112.743458582 4.41D-06 -3.30D-10 5 1 1 0
Virial theorem: -V/T = 2.003621
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 10 -112.743458582 5.25D-07 -2.33D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.743458581710 5.25D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.67185078 -11.38202978 -1.49827144 -0.79912053 -0.55297491
0.37705879 0.64505186 0.95780306 1.05423854 1.34299325
1.82991583 2.20417215 2.66495743 2.93287198 3.81893800
6.00419043
2 B1 -0.61935038 0.13975458 0.67067974 1.23016552 1.52996376
3.39121786
3 B2 -0.61935038 0.13975458 0.67067974 1.23016552 1.52996376
3.39121786
4 A2 1.34299325 2.93287198
E(LUMO) : 0.13975458 au (symmetry 2)
- E(HOMO) : -0.55297491 au (symmetry 1)
------------------------------------------
gap : 0.69272949 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.743458581710
@ Nuclear repulsion: 21.818181818182
@ Electronic energy: -134.561640399892
@ Final gradient norm: 0.000000525160
Date and time (Linux) : Wed Oct 9 14:36:56 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0005 -0.0124 0.0113 -0.0064 -0.0789 0.5440
2 C :s 0.0002 0.0050 0.4233 0.6363 0.5799 -0.1692 2.3422
3 C :s 0.0011 0.0015 -0.1667 -0.2013 0.2324 1.7663 -3.2650
4 C :pz -0.0003 0.0047 0.3044 0.1758 -0.6813 0.1279 -0.6834
5 C :pz 0.0007 -0.0016 -0.1266 -0.1208 0.1538 1.6752 0.6949
6 C :dxx 0.0000 -0.0013 -0.0115 -0.0041 0.0078 -0.0257 0.1634
7 C :dyy 0.0000 -0.0013 -0.0115 -0.0041 0.0078 -0.0257 0.1634
8 C :dzz -0.0004 -0.0000 0.0262 0.0111 -0.0228 0.0145 0.1810
9 O :s 1.0006 -0.0002 -0.0076 -0.0024 -0.0010 0.0702 -0.0005
10 O :s 0.0042 0.0012 0.8260 -0.4725 -0.0468 -0.1685 0.0619
11 O :s -0.0022 -0.0039 -0.1239 -0.1231 0.0402 -1.8053 0.1342
12 O :pz -0.0023 -0.0006 -0.2190 -0.7000 0.3972 0.1223 0.1464
13 O :pz 0.0018 0.0021 0.0742 0.0684 -0.0191 0.5656 -0.1232
14 O :dxx -0.0007 0.0001 -0.0025 -0.0036 0.0025 0.0285 -0.0020
15 O :dyy -0.0007 0.0001 -0.0025 -0.0036 0.0025 0.0285 -0.0020
16 O :dzz -0.0004 0.0001 0.0137 0.0159 -0.0098 0.0002 -0.0078
Orbital 8 9 10 11 12 13 14
1 C :s 0.3693 0.2527 0.0000 -0.1443 0.0431 -0.0866 0.0000
2 C :s 1.7268 0.8002 -0.0000 -0.5917 -0.6590 -2.1326 0.0000
3 C :s -1.4318 0.1524 -0.0000 -1.8112 -0.1385 0.0691 -0.0000
4 C :pz 1.4732 0.2580 0.0000 -0.6891 -0.4491 0.7903 -0.0000
5 C :pz -1.2402 0.2898 -0.0000 -1.1208 0.0091 -0.0375 0.0000
6 C :dxx 0.1285 -0.0989 0.4925 0.1676 0.5262 0.6288 0.1073
7 C :dyy 0.1285 -0.0989 -0.4925 0.1676 0.5262 0.6288 -0.1073
8 C :dzz -0.1147 0.3155 0.0000 -0.2691 -0.4291 1.1362 -0.0000
9 O :s -0.0415 -0.0332 -0.0000 -0.7683 0.3912 -0.1287 0.0000
10 O :s -0.4649 -0.2414 -0.0000 -2.9497 1.5989 -0.4923 0.0000
11 O :s 0.3407 -0.6487 0.0000 6.1499 -1.2978 -0.4359 -0.0000
12 O :pz 0.3992 -0.9948 0.0000 -0.3066 -1.1587 0.6253 -0.0000
13 O :pz 0.5119 1.9391 -0.0000 -0.9654 1.0622 0.1758 0.0000
14 O :dxx -0.0395 -0.0198 0.0443 -0.1142 0.0720 0.0002 -0.5021
15 O :dyy -0.0395 -0.0198 -0.0443 -0.1142 0.0720 0.0002 0.5021
16 O :dzz 0.0597 -0.0428 -0.0000 -0.2249 0.0724 -0.0986 0.0000
Orbital 15
1 C :s 0.4740
2 C :s 2.0221
3 C :s -0.3692
4 C :pz 1.5219
5 C :pz -0.2482
6 C :dxx -0.1134
7 C :dyy -0.1134
8 C :dzz 0.2521
9 O :s 0.2691
10 O :s 0.9406
11 O :s -2.6473
12 O :pz 0.3273
13 O :pz 0.9674
14 O :dxx 0.3629
15 O :dyy 0.3629
16 O :dzz -0.6864
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4312 -0.6782 1.5484 0.0912 -0.1133 0.3879
2 C :px 0.0635 -0.4278 -1.7576 -0.5853 0.2990 0.0241
3 C :dxz -0.0620 0.0096 0.0368 -0.2488 1.0417 0.6325
4 O :px -0.7992 0.5039 -0.0032 -1.3422 -0.4902 -0.0047
5 O :px 0.0051 0.2496 0.0372 1.9649 -0.0470 -0.4317
6 O :dxz 0.0295 0.0093 -0.0469 0.0348 -0.1057 1.1142
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4312 -0.6782 1.5484 0.0912 -0.1133 0.3879
2 C :py 0.0635 -0.4278 -1.7576 -0.5853 0.2990 0.0241
3 C :dyz -0.0620 0.0096 0.0368 -0.2488 1.0417 0.6325
4 O :py -0.7992 0.5039 -0.0032 -1.3422 -0.4902 -0.0047
5 O :py 0.0051 0.2496 0.0372 1.9649 -0.0470 -0.4317
6 O :dyz 0.0295 0.0093 -0.0469 0.0348 -0.1057 1.1142
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9849 -0.2146
2 O :dxy -0.0886 1.0042
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:56 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -113.0469102474792749
Iter. 1: Coupled cluster CC2 energy : -113.0461199156510048
Iter. 2: Coupled cluster CC2 energy : -113.0533646739655609
Iter. 3: Coupled cluster CC2 energy : -113.0558864812550155
Iter. 4: Coupled cluster CC2 energy : -113.0557647874029783
Iter. 5: Coupled cluster CC2 energy : -113.0557515470176781
Iter. 6: Coupled cluster CC2 energy : -113.0557561009816681
Iter. 7: Coupled cluster CC2 energy : -113.0557553438941198
Iter. 8: Coupled cluster CC2 energy : -113.0557550537335771
Iter. 9: Coupled cluster CC2 energy : -113.0557550846565533
Iter. 10: Coupled cluster CC2 energy : -113.0557551237862839
Iter. 11: Coupled cluster CC2 energy : -113.0557551250646071
CC2 energy converged to within 0.10D-07 is -113.055755125065
Final 2-norm of the CC vector function: 1.31691257D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7434585817
Total MP2 energy: -113.0469102475
Total CC2 energy: -113.0557551251
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3771855285 10.2637403352
2 0.5074811912 13.8092656737
3 0.6080886027 16.5469326004
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.678569596536150
@@ 1 2 -112.548273933840079
@@ 1 3 -112.447666522413343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8556 %
Double Excitation Contribution : 3.1444 %
||T1||/||T2|| : 5.5500
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 | 56 | | -0.687662 |
| 3 3 | 1 1 | 61 | | 0.687662 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.073553 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6027 %
Double Excitation Contribution : 5.3973 %
||T1||/||T2|| : 4.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.328155 |
| 2 2 | 1 1 | 56 | | 0.626605 |
| 3 3 | 1 1 | 61 | | 0.626605 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.080245 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.131585 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0165 %
Double Excitation Contribution : 3.9835 %
||T1||/||T2|| : 4.9095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.918924 |
| 2 2 | 1 1 | 56 | | -0.220396 |
| 3 3 | 1 1 | 61 | | -0.220396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.078598 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.059665 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.059665 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.051591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195976
Printed all double excitations greater than 0.039917
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010362551 8.1916131998
2 0.3350809074 9.1180153130
3 0.5499282418 14.9643086759
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.754718869923963
@@ 1 2 -112.720674217654562
@@ 1 3 -112.505826883251132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.4527 % / 0.3922 %
||T1||/||T2|| : 10.8329
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 | 56 | | 0.690549 |
| 3 3 | 1 1 | 61 | | 0.690549 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0270 %
Double Excitation Contribution (+/-): 0.2004 % / 0.7727 %
||T1||/||T2|| : 10.0883
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 | 56 | | -0.692697 |
| 3 3 | 1 1 | 61 | | 0.692697 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9350 %
Double Excitation Contribution (+/-): 0.3157 % / 0.7493 %
||T1||/||T2|| : 9.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.982872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026364 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.021500 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028431 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.024734 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.021500 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028431 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.024734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020640
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162884286 8.6066459516
2 0.5173607094 14.0781010374
3 0.6784224111 18.4608128848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.739466696470728
@@ 2 2 -112.538394415709533
@@ 2 3 -112.377332713976443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2148 %
Double Excitation Contribution : 3.7852 %
||T1||/||T2|| : 5.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086985 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.071211 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.046007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7738 %
Double Excitation Contribution : 7.2262 %
||T1||/||T2|| : 3.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.928977 |
| 2 1 | 1 5 | 21 | | 0.205081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097938 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.085788 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.121271 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.094782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9824 %
Double Excitation Contribution : 4.0176 %
||T1||/||T2|| : 4.8878
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 | 26 | | 0.969913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.105667 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.046918 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.086543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321221082 6.3163638689
2 0.4481485692 12.1947428990
3 0.6471979786 17.6111528561
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.823633016898427
@@ 2 2 -112.607606555888111
@@ 2 3 -112.408557146446796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2844 %
Double Excitation Contribution (+/-): 0.1988 % / 0.5168 %
||T1||/||T2|| : 11.7788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.979099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018877 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.018789 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025202 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1083 %
Double Excitation Contribution (+/-): 0.5487 % / 1.3430 %
||T1||/||T2|| : 7.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.973364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045285 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.042142 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048866 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027591 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.037818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8478 %
Double Excitation Contribution (+/-): 0.3086 % / 0.8436 %
||T1||/||T2|| : 9.2623
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 | 26 | | 0.978662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046379 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.035771 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.041859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162884286 8.6066459516
2 0.5173607094 14.0781010374
3 0.6784224111 18.4608128848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.739466696470728
@@ 3 2 -112.538394415709533
@@ 3 3 -112.377332713976443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2148 %
Double Excitation Contribution : 3.7852 %
||T1||/||T2|| : 5.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.071211 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086985 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.046007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7738 %
Double Excitation Contribution : 7.2262 %
||T1||/||T2|| : 3.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.928977 |
| 3 1 | 1 5 | 21 | | 0.205081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.085788 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097938 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.094782 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.121271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9824 %
Double Excitation Contribution : 4.0176 %
||T1||/||T2|| : 4.8878
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 | 28 | | 0.969913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.086543 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.105667 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.046918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040088
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2321221082 6.3163638689
2 0.4481485692 12.1947428990
3 0.6471979786 17.6111528561
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.823633016898427
@@ 3 2 -112.607606555888111
@@ 3 3 -112.408557146446796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2844 %
Double Excitation Contribution (+/-): 0.1988 % / 0.5168 %
||T1||/||T2|| : 11.7788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.979099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025202 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018877 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.022466 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.018789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1083 %
Double Excitation Contribution (+/-): 0.5487 % / 1.3430 %
||T1||/||T2|| : 7.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.973364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048866 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045285 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.037818 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027591 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.042142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8478 %
Double Excitation Contribution (+/-): 0.3086 % / 0.8436 %
||T1||/||T2|| : 9.2623
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 | 28 | | 0.978662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.041859 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046379 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.035771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021468
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3648919951 9.9292162749
2 0.3771847881 10.2637201866
3 0.8843069541 24.0632162875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.690863129925120
@@ 4 2 -112.678570336984762
@@ 4 3 -112.171448170967878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3702 %
Double Excitation Contribution : 3.6298 %
||T1||/||T2|| : 5.1526
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 | 16 | | 0.685051 |
| 3 2 | 1 1 | 11 | | -0.685043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.065470 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.065470 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065471 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.065470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6216 %
Double Excitation Contribution : 4.3784 %
||T1||/||T2|| : 4.6733
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 | 16 | | 0.683260 |
| 3 2 | 1 1 | 11 | | 0.683275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.076166 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.070005 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.070003 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.076165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0545 %
Double Excitation Contribution : 6.9455 %
||T1||/||T2|| : 3.6603
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 | 17 | | 0.674026 |
| 3 2 | 2 1 | 12 | | 0.674049 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.099044 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.098125 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.098122 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.099040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192930
Printed all double excitations greater than 0.052708
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3350783582 9.1179459450
2 0.3619266568 9.8485253143
3 0.8806776143 23.9644569287
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.720676766878881
@@ 4 2 -112.693828468253429
@@ 4 3 -112.175077510733814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0269 %
Double Excitation Contribution (+/-): 0.2004 % / 0.7727 %
||T1||/||T2|| : 10.0880
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 | 16 | | 0.692700 |
| 3 2 | 1 1 | 11 | | 0.692694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030289 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.027207 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027206 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2269 % / 0.9972 %
||T1||/||T2|| : 8.9829
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 | 16 | | 0.693525 |
| 3 2 | 1 1 | 11 | | -0.693525 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.036151 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.029915 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029916 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9814 %
Double Excitation Contribution (+/-): 0.4572 % / 1.5614 %
||T1||/||T2|| : 6.9670
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 | 17 | | 0.690774 |
| 3 2 | 2 1 | 12 | | 0.690759 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.031391 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.047437 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.046944 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.031392 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.046944 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.047438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0557551250646071
Iter. 1: Coupled cluster CCSD energy : -113.0415628370374748
Iter. 2: Coupled cluster CCSD energy : -113.0497624718631755
Iter. 3: Coupled cluster CCSD energy : -113.0520408363451708
Iter. 4: Coupled cluster CCSD energy : -113.0521913651761992
Iter. 5: Coupled cluster CCSD energy : -113.0522267295482521
Iter. 6: Coupled cluster CCSD energy : -113.0522133366614099
Iter. 7: Coupled cluster CCSD energy : -113.0522100258715454
Iter. 8: Coupled cluster CCSD energy : -113.0522092543559154
Iter. 9: Coupled cluster CCSD energy : -113.0522089396073966
Iter. 10: Coupled cluster CCSD energy : -113.0522089225904523
Iter. 11: Coupled cluster CCSD energy : -113.0522088680280035
Iter. 12: Coupled cluster CCSD energy : -113.0522088688654918
CCSD energy converged to within 0.10D-07 is -113.052208868865
Final 2-norm of the CC vector function: 8.90121041D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0557551251
Total CCSD energy: -113.0522088689
+--------------------------------------------+
! 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: 3902
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 0.3570698193 9.7163640430
2 0.5204135447 14.1611729133
3 0.6095653662 16.5871173806
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.695139049556403
@@ 1 2 -112.531795324150195
@@ 1 3 -112.442643502669767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5201 %
Double Excitation Contribution : 5.4799 %
||T1||/||T2|| : 4.1531
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 | 56 | | -0.678342 |
| 3 3 | 1 1 | 61 | | 0.678342 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.102860 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.102860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194443
Printed all double excitations greater than 0.046818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6382 %
Double Excitation Contribution : 6.3618 %
||T1||/||T2|| : 3.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.371792 |
| 2 2 | 1 1 | 56 | | 0.609151 |
| 3 3 | 1 1 | 61 | | 0.609151 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.094439 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.098512 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.094439 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.059370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.193534
Printed all double excitations greater than 0.050445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7803 %
Double Excitation Contribution : 7.2197 %
||T1||/||T2|| : 3.5848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.880498 |
| 2 2 | 1 1 | 56 | | -0.256241 |
| 3 3 | 1 1 | 61 | | -0.256241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.100850 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.054053 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.064455 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.054053 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.064455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192645
Printed all double excitations greater than 0.053739
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.2865079128 7.7962768947
2 0.3222885460 8.7699174504
3 0.5489977889 14.9389897637
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.765700956054417
@@ 1 2 -112.729920322911539
@@ 1 3 -112.503211079981838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0405 %
Double Excitation Contribution (+/-): 0.4647 % / 0.4948 %
||T1||/||T2|| : 10.1597
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 | 56 | | 0.689729 |
| 3 3 | 1 1 | 61 | | 0.689729 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7846 %
Double Excitation Contribution (+/-): 0.1497 % / 1.0657 %
||T1||/||T2|| : 9.0154
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 | 56 | | -0.691320 |
| 3 3 | 1 1 | 61 | | 0.691320 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3152 %
Double Excitation Contribution (+/-): 0.2213 % / 1.4634 %
||T1||/||T2|| : 7.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.979184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.034395 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028490 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.037617 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026167 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028490 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.037617 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026167 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.033202 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025960
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3140461754 8.5456311398
2 0.5077895981 13.8176578524
3 0.6678539250 18.1732297486
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.738162693416498
@@ 2 2 -112.544419270739709
@@ 2 3 -112.384354943893101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6360 %
Double Excitation Contribution : 5.3640 %
||T1||/||T2|| : 4.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098859 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.065500 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8018 %
Double Excitation Contribution : 16.1982 %
||T1||/||T2|| : 2.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.891917 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.275323 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.137406 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.144396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.183087
Printed all double excitations greater than 0.080494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0250 %
Double Excitation Contribution : 8.9750 %
||T1||/||T2|| : 3.1847
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 | 26 | | 0.943209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.120674 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.077048 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.060354 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.154341 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.081363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059917
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2301025193 6.2614080612
2 0.4479125781 12.1883212559
3 0.6095754146 16.5873908110
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.822106349535630
@@ 2 2 -112.604296290737636
@@ 2 3 -112.442633454287417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9907 %
Double Excitation Contribution (+/-): 0.1687 % / 0.8406 %
||T1||/||T2|| : 9.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028491 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022211 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034174 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution (+/-): 0.3555 % / 1.8856 %
||T1||/||T2|| : 6.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.970260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046986 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.042082 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.065043 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0057 %
Double Excitation Contribution (+/-): 12.2677 % / 66.7266 %
||T1||/||T2|| : 0.5157
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 | 26 | | 0.401216 |
| 2 1 | 1 4 | 16 | | 0.119189 |
| 2 1 | 1 5 | 21 | | 0.101056 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461745 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.330086 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.610736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.091664
Printed all double excitations greater than 0.177757
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3140461754 8.5456311398
2 0.5077895981 13.8176578524
3 0.6678539250 18.1732297486
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.738162693416498
@@ 3 2 -112.544419270739724
@@ 3 3 -112.384354943893101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6360 %
Double Excitation Contribution : 5.3640 %
||T1||/||T2|| : 4.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.065500 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098859 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8018 %
Double Excitation Contribution : 16.1982 %
||T1||/||T2|| : 2.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.891917 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.137406 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.275323 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.144396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.183087
Printed all double excitations greater than 0.080494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0250 %
Double Excitation Contribution : 8.9750 %
||T1||/||T2|| : 3.1847
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 | 28 | | 0.943209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.077048 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060354 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.120674 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.081363 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.154341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2301025193 6.2614080612
2 0.4479125781 12.1883212559
3 0.6095754146 16.5873908110
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.822106349535645
@@ 3 2 -112.604296290737636
@@ 3 3 -112.442633454287417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9907 %
Double Excitation Contribution (+/-): 0.1687 % / 0.8406 %
||T1||/||T2|| : 9.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028491 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022211 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034174 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.031610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7589 %
Double Excitation Contribution (+/-): 0.3555 % / 1.8856 %
||T1||/||T2|| : 6.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.970260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.042082 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046986 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.065043 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0057 %
Double Excitation Contribution (+/-): 12.2677 % / 66.7266 %
||T1||/||T2|| : 0.5157
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 | 28 | | 0.401216 |
| 3 1 | 1 4 | 16 | | 0.119189 |
| 3 1 | 1 5 | 21 | | 0.101056 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461745 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.330086 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.610736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.091664
Printed all double excitations greater than 0.177757
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.3522200242 9.5843944055
2 0.3570698521 9.7163649365
3 0.7087990446 19.2874031308
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.699988844645034
@@ 4 2 -112.695139016719651
@@ 4 3 -112.343409824244191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6690 %
Double Excitation Contribution : 5.3310 %
||T1||/||T2|| : 4.2140
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 | 16 | | 0.678268 |
| 3 2 | 1 1 | 11 | | -0.678268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.085977 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.085977 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.085977 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.085977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194596
Printed all double excitations greater than 0.046178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0656 %
Double Excitation Contribution : 7.9344 %
||T1||/||T2|| : 3.4064
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 | 16 | | 0.669476 |
| 3 2 | 1 1 | 11 | | 0.669476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.088007 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.106732 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096306 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096306 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.106732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3346 %
Double Excitation Contribution : 98.6654 %
||T1||/||T2|| : 0.1163
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 | 16 | | 0.043636 |
| 3 2 | 1 1 | 11 | | 0.043636 |
| 4 1 | 1 4 | 7 | | 0.031525 |
| 4 1 | 1 5 | 9 | | -0.091518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.226366 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.226366 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.886305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.023105
Printed all double excitations greater than 0.198661
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.3222833456 8.7697759415
2 0.3434886919 9.3468027664
3 0.6636258811 18.0581788211
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.729925523267582
@@ 4 2 -112.708720176991719
@@ 4 3 -112.388582987807908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7844 %
Double Excitation Contribution (+/-): 0.1498 % / 1.0658 %
||T1||/||T2|| : 9.0148
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 | 16 | | 0.691320 |
| 3 2 | 1 1 | 11 | | 0.691320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039244 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.030181 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.030181 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.039244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0737 %
Double Excitation Contribution (+/-): 0.1660 % / 1.7602 %
||T1||/||T2|| : 7.1354
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 | 16 | | 0.690372 |
| 3 2 | 1 1 | 11 | | -0.690372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.045838 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.049833 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035015 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035015 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.049833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7016 %
Double Excitation Contribution (+/-): 7.0282 % / 91.2702 %
||T1||/||T2|| : 0.1316
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 | 16 | | 0.090382 |
| 3 2 | 1 1 | 11 | | -0.090382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.222572 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.246590 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.222572 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.843174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.026089
Printed all double excitations greater than 0.198291
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0522088688654918
Iter. 1: Coupled cluster CC3 energy : -113.0667238544640156
Iter. 2: Coupled cluster CC3 energy : -113.0653362092192111
Iter. 3: Coupled cluster CC3 energy : -113.0658618046844737
Iter. 4: Coupled cluster CC3 energy : -113.0659958593117693
Iter. 5: Coupled cluster CC3 energy : -113.0659932621371553
Iter. 6: Coupled cluster CC3 energy : -113.0659988757558949
Iter. 7: Coupled cluster CC3 energy : -113.0659994724074267
Iter. 8: Coupled cluster CC3 energy : -113.0659995446058304
Iter. 9: Coupled cluster CC3 energy : -113.0659995519036443
CC3 energy converged to within 0.10D-07 is -113.065999551904
Final 2-norm of the CC vector function: 6.18164391D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0522088689
Total CC3 energy: -113.0659995519
+--------------------------------------------+
! 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: 3902
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= 0.609565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3573681752 9.7244827211
2 0.5146659413 14.0047726691
3 0.5997484963 16.3199867610
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.708631376654424
@@ 1 2 -112.551333610580741
@@ 1 3 -112.466251055645969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3862 %
Double Excitation Contribution : 6.6138 %
||T1||/||T2|| : 3.7576
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 | 56 | | -0.674542 |
| 3 3 | 1 1 | 61 | | 0.674542 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.115375 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115375 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.054112 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.054112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193273
Printed all double excitations greater than 0.051435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1699 %
Double Excitation Contribution : 8.8301 %
||T1||/||T2|| : 3.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.382048 |
| 2 2 | 1 1 | 56 | | 0.596425 |
| 3 3 | 1 1 | 61 | | 0.596425 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115518 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.126276 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115518 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.080077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.190966
Printed all double excitations greater than 0.059431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2568 %
Double Excitation Contribution : 9.7432 %
||T1||/||T2|| : 3.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.879725 |
| 2 2 | 1 1 | 56 | | -0.234282 |
| 3 3 | 1 1 | 61 | | -0.234282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.106556 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074176 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074176 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084650 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | 0.063740 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084650 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | 0.063740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190007
Printed all double excitations greater than 0.062428
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= 0.599748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357394 9.725190
2 0.514657 14.004524
3 0.599791 16.321132
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.466208983977353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3912 %
Double Excitation Contribution : 6.6088 %
||T1||/||T2|| : 3.7592
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 | 56 | | -0.674559 |
| 3 3 | 1 1 | 61 | | 0.674559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.115320 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115320 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.054090 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.054090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1850 %
Double Excitation Contribution : 8.8150 %
||T1||/||T2|| : 3.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.381688 |
| 2 2 | 1 1 | 56 | | 0.596600 |
| 3 3 | 1 1 | 61 | | 0.596600 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115403 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.126054 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115403 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.080042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.190982
Printed all double excitations greater than 0.059380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2689 %
Double Excitation Contribution : 9.7311 %
||T1||/||T2|| : 3.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.879881 |
| 2 2 | 1 1 | 56 | | -0.234137 |
| 3 3 | 1 1 | 61 | | -0.234137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.106542 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074163 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074163 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084563 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | 0.063705 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084563 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | 0.063705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190020
Printed all double excitations greater than 0.062390
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= 0.514657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357617 9.731262
2 0.514599 14.002940
Converged root to diff. 0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.551400975012641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4502 %
Double Excitation Contribution : 6.5498 %
||T1||/||T2|| : 3.7772
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 | 56 | | -0.674771 |
| 3 3 | 1 1 | 61 | | 0.674771 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.114609 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.114609 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.053675 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.053675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193339
Printed all double excitations greater than 0.051185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3236 %
Double Excitation Contribution : 8.6764 %
||T1||/||T2|| : 3.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.378909 |
| 2 2 | 1 1 | 56 | | 0.598042 |
| 3 3 | 1 1 | 61 | | 0.598042 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.114330 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.124189 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.114330 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.079427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191127
Printed all double excitations greater than 0.058911
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358000 9.741671
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357999 9.741659
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.708000154070973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5451 %
Double Excitation Contribution : 6.4549 %
||T1||/||T2|| : 3.8068
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 | 56 | | -0.675113 |
| 3 3 | 1 1 | 61 | | 0.675113 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.113497 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.113497 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.052924 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.052924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193437
Printed all double excitations greater than 0.050813
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.548998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2916173010 7.9353104204
2 0.3256478494 8.8613287473
3 0.5400255023 14.6948414264
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.774382250880976
@@ 1 2 -112.740351702499396
@@ 1 3 -112.525974049600293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8223 %
Double Excitation Contribution (+/-): 0.6345 % / 0.5432 %
||T1||/||T2|| : 9.1602
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 | 56 | | 0.689339 |
| 3 3 | 1 1 | 61 | | 0.689339 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.062235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.1605 % / 1.3523 %
||T1||/||T2|| : 8.0686
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 | 56 | | -0.690542 |
| 3 3 | 1 1 | 61 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.082754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9151 %
Double Excitation Contribution (+/-): 0.2530 % / 1.8320 %
||T1||/||T2|| : 6.8530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.035896 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031881 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.042282 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029101 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031881 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042282 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029101 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.029270 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039594 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.029270 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028879
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= 0.540026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291598 7.934782
2 0.325636 8.860996
3 0.540073 14.696135
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.525926523132298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8223 %
Double Excitation Contribution (+/-): 0.6345 % / 0.5432 %
||T1||/||T2|| : 9.1602
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 | 56 | | 0.689339 |
| 3 3 | 1 1 | 61 | | 0.689339 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.062235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4872 %
Double Excitation Contribution (+/-): 0.1605 % / 1.3523 %
||T1||/||T2|| : 8.0686
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 | 56 | | -0.690542 |
| 3 3 | 1 1 | 61 | | 0.690542 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.082754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9158 %
Double Excitation Contribution (+/-): 0.2528 % / 1.8314 %
||T1||/||T2|| : 6.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.035890 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031866 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.042278 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029093 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031866 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042278 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029093 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.029275 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039588 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.029275 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028874
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= 0.325636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291507 7.932313
2 0.325776 8.864825
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= 0.325776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291507 7.932319
2 0.325776 8.864829
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.740223057454472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8514 %
Double Excitation Contribution (+/-): 0.6081 % / 0.5404 %
||T1||/||T2|| : 9.2772
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 | 56 | | 0.689423 |
| 3 3 | 1 1 | 61 | | 0.689423 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5254 %
Double Excitation Contribution (+/-): 0.1597 % / 1.3149 %
||T1||/||T2|| : 8.1741
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 | 56 | | -0.690668 |
| 3 3 | 1 1 | 61 | | 0.690668 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.080940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024286
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291497 7.932046
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.774502204219743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.6047 % / 0.5400 %
||T1||/||T2|| : 9.2930
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 | 56 | | 0.689435 |
| 3 3 | 1 1 | 61 | | 0.689435 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.667854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093404482 8.4175817869
2 0.4941298700 13.4459577410
3 0.6394134951 17.3993262854
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.756659103731252
@@ 2 2 -112.571869681948769
@@ 2 3 -112.426586056758140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2551 %
Double Excitation Contribution : 6.7449 %
||T1||/||T2|| : 3.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115668 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.079937 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.092604 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.055177 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.052752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7623 %
Double Excitation Contribution : 27.2377 %
||T1||/||T2|| : 1.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.834924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.114134 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.359974 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.184854 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.200992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.170602
Printed all double excitations greater than 0.104380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9646 %
Double Excitation Contribution : 80.0354 %
||T1||/||T2|| : 0.4994
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 | 26 | | -0.205524 |
| 2 1 | 1 3 | 11 | | -0.092003 |
| 2 1 | 1 4 | 16 | | 0.337535 |
| 2 1 | 1 5 | 21 | | 0.155600 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.412559 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.361222 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.617417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.089364
Printed all double excitations greater than 0.178925
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= 0.639413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309477 8.421296
2 0.494351 13.451986
3 0.639989 17.414996
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= 0.639989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309474 8.421226
2 0.494347 13.451867
3 0.639980 17.414739
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.426019668145642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2723 %
Double Excitation Contribution : 6.7277 %
||T1||/||T2|| : 3.7234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115426 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.079698 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.092504 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.055147 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.052619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9186 %
Double Excitation Contribution : 27.0814 %
||T1||/||T2|| : 1.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.835758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.113207 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.359075 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.184163 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.200545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.170785
Printed all double excitations greater than 0.104080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0096 %
Double Excitation Contribution : 79.9904 %
||T1||/||T2|| : 0.5001
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 | 26 | | -0.208328 |
| 2 1 | 1 3 | 11 | | -0.092211 |
| 2 1 | 1 4 | 16 | | 0.336404 |
| 2 1 | 1 5 | 21 | | 0.155300 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.413856 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.359960 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.616777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.089464
Printed all double excitations greater than 0.178875
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= 0.494347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310126 8.438964
2 0.495399 13.480479
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= 0.495399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310122 8.438853
2 0.495391 13.480273
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.570608636164380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3535 %
Double Excitation Contribution : 6.6465 %
||T1||/||T2|| : 3.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114295 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.078582 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.091992 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.054971 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.052004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193239
Printed all double excitations greater than 0.051562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6534 %
Double Excitation Contribution : 26.3466 %
||T1||/||T2|| : 1.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.839658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.109032 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.354715 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.180932 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.198244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.171643
Printed all double excitations greater than 0.102658
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310848 8.458610
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310846 8.458545
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.755153749392477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4437 %
Double Excitation Contribution : 6.5563 %
||T1||/||T2|| : 3.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.113045 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077391 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.091405 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.054764 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.051282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193333
Printed all double excitations greater than 0.051210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.609575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2256912485 6.1413712748
2 0.4457055109 12.1282639020
3 0.5478433330 14.9075754214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.840308303440025
@@ 2 2 -112.620294040987119
@@ 2 3 -112.518156218895143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7199 %
Double Excitation Contribution (+/-): 0.2147 % / 1.0654 %
||T1||/||T2|| : 8.7818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033553 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023539 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022918 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.043207 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.040248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9386 %
Double Excitation Contribution (+/-): 0.6621 % / 3.3993 %
||T1||/||T2|| : 4.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.959679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065730 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.043587 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.061818 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.047467 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.096142 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.076241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6958 %
Double Excitation Contribution (+/-): 14.3735 % / 74.9307 %
||T1||/||T2|| : 0.3461
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 | 26 | | 0.111050 |
| 2 1 | 1 4 | 16 | | 0.235621 |
| 2 1 | 1 5 | 21 | | 0.143790 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486592 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.359719 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.656201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.065409
Printed all double excitations greater than 0.189002
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= 0.547843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226002 6.149826
2 0.445830 12.131653
3 0.549115 14.942172
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= 0.549115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225997 6.149688
2 0.445837 12.131850
3 0.549090 14.941501
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.516909483636596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7259 %
Double Excitation Contribution (+/-): 0.2136 % / 1.0605 %
||T1||/||T2|| : 8.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033427 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023518 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022834 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.043066 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.040063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0154 %
Double Excitation Contribution (+/-): 0.6460 % / 3.3386 %
||T1||/||T2|| : 4.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.960163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.064910 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.042832 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.060931 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.046678 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.095141 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.075439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5749 %
Double Excitation Contribution (+/-): 14.3909 % / 75.0342 %
||T1||/||T2|| : 0.3439
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 | 26 | | 0.112950 |
| 2 1 | 1 4 | 16 | | 0.232480 |
| 2 1 | 1 5 | 21 | | 0.143020 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486607 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.359896 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.656683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.065038
Printed all double excitations greater than 0.189130
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= 0.445837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226479 6.162804
2 0.446029 12.137074
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= 0.446029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226478 6.162786
2 0.446030 12.137103
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.619969224514136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7354 %
Double Excitation Contribution (+/-): 0.2121 % / 1.0526 %
||T1||/||T2|| : 8.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033229 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023490 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022720 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042822 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1308 %
Double Excitation Contribution (+/-): 0.6233 % / 3.2459 %
||T1||/||T2|| : 4.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.960892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.063704 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.041742 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.059627 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.045568 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.093546 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.074146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039341
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227371 6.187089
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227369 6.187020
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.838630738651418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7536 %
Double Excitation Contribution (+/-): 0.2093 % / 1.0371 %
||T1||/||T2|| : 8.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032836 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023445 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022516 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042340 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022328
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.667854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3093404482 8.4175817869
2 0.4941298700 13.4459577410
3 0.6394134951 17.3993262854
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.756659103731252
@@ 3 2 -112.571869681948769
@@ 3 3 -112.426586056758140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2551 %
Double Excitation Contribution : 6.7449 %
||T1||/||T2|| : 3.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.079937 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115668 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055177 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.092604 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.052752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7623 %
Double Excitation Contribution : 27.2377 %
||T1||/||T2|| : 1.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.834924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.114134 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.184854 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.359974 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.200992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.170602
Printed all double excitations greater than 0.104380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9646 %
Double Excitation Contribution : 80.0354 %
||T1||/||T2|| : 0.4994
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 | 28 | | -0.205524 |
| 3 1 | 1 3 | 11 | | -0.092003 |
| 3 1 | 1 4 | 16 | | 0.337535 |
| 3 1 | 1 5 | 21 | | 0.155600 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.412559 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.617417 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.361222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.089364
Printed all double excitations greater than 0.178925
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= 0.639413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309477 8.421296
2 0.494351 13.451986
3 0.639989 17.414996
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= 0.639989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309474 8.421226
2 0.494347 13.451867
3 0.639980 17.414739
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.426019668145628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2723 %
Double Excitation Contribution : 6.7277 %
||T1||/||T2|| : 3.7234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.079698 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115426 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055147 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.092504 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.052619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9186 %
Double Excitation Contribution : 27.0814 %
||T1||/||T2|| : 1.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.835758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.113207 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.184163 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.359075 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.200545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.170785
Printed all double excitations greater than 0.104080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0096 %
Double Excitation Contribution : 79.9904 %
||T1||/||T2|| : 0.5001
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 | 28 | | -0.208328 |
| 3 1 | 1 3 | 11 | | -0.092211 |
| 3 1 | 1 4 | 16 | | 0.336404 |
| 3 1 | 1 5 | 21 | | 0.155300 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.413856 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.616777 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.359960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.089464
Printed all double excitations greater than 0.178875
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= 0.494347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310126 8.438964
2 0.495399 13.480479
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= 0.495399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310122 8.438853
2 0.495391 13.480273
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.570608636164380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3535 %
Double Excitation Contribution : 6.6465 %
||T1||/||T2|| : 3.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.078582 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114295 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054971 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.091992 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.052004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193239
Printed all double excitations greater than 0.051562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6534 %
Double Excitation Contribution : 26.3466 %
||T1||/||T2|| : 1.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.839658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.109032 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.180932 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.354715 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.198244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.171643
Printed all double excitations greater than 0.102658
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310848 8.458610
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310846 8.458545
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.755153749392477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4437 %
Double Excitation Contribution : 6.5563 %
||T1||/||T2|| : 3.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077391 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.113045 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054764 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.091405 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.051282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193333
Printed all double excitations greater than 0.051210
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.609575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2256912485 6.1413712748
2 0.4457055109 12.1282639020
3 0.5478433330 14.9075754214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.840308303440011
@@ 3 2 -112.620294040987105
@@ 3 3 -112.518156218895143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7199 %
Double Excitation Contribution (+/-): 0.2147 % / 1.0654 %
||T1||/||T2|| : 8.7818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033553 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023539 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043207 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022918 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.040248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9386 %
Double Excitation Contribution (+/-): 0.6621 % / 3.3993 %
||T1||/||T2|| : 4.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.959679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.061818 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065730 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.096142 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.047467 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.076241 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.043587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6958 %
Double Excitation Contribution (+/-): 14.3735 % / 74.9307 %
||T1||/||T2|| : 0.3461
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 | 28 | | 0.111050 |
| 3 1 | 1 4 | 16 | | 0.235621 |
| 3 1 | 1 5 | 21 | | 0.143790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486592 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.359719 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.656201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.065409
Printed all double excitations greater than 0.189002
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= 0.547843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226002 6.149826
2 0.445830 12.131653
3 0.549115 14.942172
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= 0.549115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225997 6.149688
2 0.445837 12.131850
3 0.549090 14.941501
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.516909483636596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7259 %
Double Excitation Contribution (+/-): 0.2136 % / 1.0605 %
||T1||/||T2|| : 8.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033427 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023518 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043066 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022834 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.040063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0154 %
Double Excitation Contribution (+/-): 0.6460 % / 3.3386 %
||T1||/||T2|| : 4.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.960163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.060931 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.064910 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.095141 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.046678 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.075439 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5749 %
Double Excitation Contribution (+/-): 14.3909 % / 75.0342 %
||T1||/||T2|| : 0.3439
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 | 28 | | 0.112950 |
| 3 1 | 1 4 | 16 | | 0.232480 |
| 3 1 | 1 5 | 21 | | 0.143020 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486607 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.359896 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.656683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.065038
Printed all double excitations greater than 0.189130
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= 0.445837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226479 6.162804
2 0.446029 12.137074
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= 0.446029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226478 6.162786
2 0.446030 12.137103
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.619969224514122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7354 %
Double Excitation Contribution (+/-): 0.2121 % / 1.0526 %
||T1||/||T2|| : 8.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033229 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023490 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042822 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022720 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1308 %
Double Excitation Contribution (+/-): 0.6233 % / 3.2459 %
||T1||/||T2|| : 4.9845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.960892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.059627 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.063704 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.093546 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.045568 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.074146 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.041742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039341
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227371 6.187089
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227369 6.187020
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.838630738651418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7536 %
Double Excitation Contribution (+/-): 0.2093 % / 1.0371 %
||T1||/||T2|| : 8.9013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032836 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023445 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042340 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022516 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022328
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.708799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3530921828 9.6081270470
2 0.3570860285 9.7168051172
3 0.6265094502 17.0481893598
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.712907369128317
@@ 4 2 -112.708913523415646
@@ 4 3 -112.439490101730101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1633 %
Double Excitation Contribution : 6.8367 %
||T1||/||T2|| : 3.6915
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 | 16 | | 0.673066 |
| 3 2 | 1 1 | 11 | | -0.673066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.101885 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.101885 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.101885 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.101885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193042
Printed all double excitations greater than 0.052294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1811 %
Double Excitation Contribution : 9.8189 %
||T1||/||T2|| : 3.0306
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 | 16 | | 0.662868 |
| 3 2 | 1 1 | 11 | | 0.662868 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.107537 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.120454 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.108124 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108124 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.120454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189927
Printed all double excitations greater than 0.062670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3480 %
Double Excitation Contribution : 98.6520 %
||T1||/||T2|| : 0.1169
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 | 16 | | 0.058231 |
| 3 2 | 1 1 | 11 | | 0.058231 |
| 4 1 | 1 4 | 7 | | 0.030920 |
| 4 1 | 1 5 | 9 | | -0.074128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.263449 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.263449 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.873407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.023220
Printed all double excitations greater than 0.198647
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= 0.626509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353240 9.612140
2 0.357322 9.723214
3 0.629016 17.116400
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= 0.629016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353235 9.612001
2 0.357314 9.723014
3 0.628942 17.114388
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.437057339586346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2414 %
Double Excitation Contribution : 6.7586 %
||T1||/||T2|| : 3.7143
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 | 16 | | 0.673347 |
| 3 2 | 1 1 | 11 | | -0.673347 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.101073 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.101073 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.101073 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.101073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2805 %
Double Excitation Contribution : 9.7195 %
||T1||/||T2|| : 3.0477
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 | 16 | | 0.663231 |
| 3 2 | 1 1 | 11 | | 0.663231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.106625 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119707 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.107478 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107478 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.190032
Printed all double excitations greater than 0.062352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3344 %
Double Excitation Contribution : 98.6656 %
||T1||/||T2|| : 0.1163
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 | 16 | | 0.057401 |
| 3 2 | 1 1 | 11 | | 0.057401 |
| 4 1 | 1 4 | 7 | | 0.031013 |
| 4 1 | 1 5 | 9 | | -0.074532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.262789 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.262789 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.873533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.023104
Printed all double excitations greater than 0.198661
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= 0.357314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353688 9.624342
2 0.358000 9.741664
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= 0.358000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353687 9.624310
2 0.357998 9.741620
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.708001577559443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4536 %
Double Excitation Contribution : 6.5464 %
||T1||/||T2|| : 3.7783
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 | 16 | | 0.674114 |
| 3 2 | 1 1 | 11 | | -0.674114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098848 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098848 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098848 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5538 %
Double Excitation Contribution : 9.4462 %
||T1||/||T2|| : 3.0962
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 | 16 | | 0.664231 |
| 3 2 | 1 1 | 11 | | 0.664231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.104051 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117623 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.105737 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.105737 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.117623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190319
Printed all double excitations greater than 0.061469
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353694 9.624510
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.712305320030353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4536 %
Double Excitation Contribution : 6.5464 %
||T1||/||T2|| : 3.7783
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 | 16 | | 0.674114 |
| 3 2 | 1 1 | 11 | | -0.674114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098848 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098848 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098848 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.663626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3255900361 8.8597555676
2 0.3440143447 9.3611065083
3 0.5780085217 15.7284119609
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.740409515792351
@@ 4 2 -112.721985207169482
@@ 4 3 -112.487991030192276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4635 %
Double Excitation Contribution (+/-): 0.1609 % / 1.3755 %
||T1||/||T2|| : 8.0052
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 | 16 | | 0.690462 |
| 3 2 | 1 1 | 11 | | 0.690462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047423 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036452 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036452 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.047423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5503 %
Double Excitation Contribution (+/-): 0.1863 % / 2.2634 %
||T1||/||T2|| : 6.3105
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 | 16 | | 0.688802 |
| 3 2 | 1 1 | 11 | | -0.688802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.057739 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057785 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.040048 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040048 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9252 %
Double Excitation Contribution (+/-): 8.0738 % / 89.0010 %
||T1||/||T2|| : 0.1736
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 | 16 | | 0.118455 |
| 3 2 | 1 1 | 11 | | -0.118455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.259312 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.266744 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.259312 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.815599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.034206
Printed all double excitations greater than 0.197053
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= 0.578009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325632 8.860888
2 0.344214 9.366540
3 0.580707 15.801848
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= 0.580707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325636 8.860993
2 0.344215 9.366578
3 0.580625 15.799604
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.485374788853932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4815 %
Double Excitation Contribution (+/-): 0.1606 % / 1.3579 %
||T1||/||T2|| : 8.0532
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 | 16 | | 0.690521 |
| 3 2 | 1 1 | 11 | | 0.690521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046982 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036043 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036043 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.024646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5795 %
Double Excitation Contribution (+/-): 0.1856 % / 2.2349 %
||T1||/||T2|| : 6.3493
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 | 16 | | 0.688902 |
| 3 2 | 1 1 | 11 | | -0.688902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.057158 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057331 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.039683 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039683 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8454 %
Double Excitation Contribution (+/-): 8.0511 % / 89.1035 %
||T1||/||T2|| : 0.1711
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 | 16 | | 0.116847 |
| 3 2 | 1 1 | 11 | | -0.116847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.258418 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.266319 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.258418 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.816449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.033737
Printed all double excitations greater than 0.197134
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= 0.344215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325765 8.864514
2 0.344710 9.380043
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= 0.344710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325765 8.864529
2 0.344711 9.380050
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.721289045067365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5226 %
Double Excitation Contribution (+/-): 0.1597 % / 1.3177 %
||T1||/||T2|| : 8.1661
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 | 16 | | 0.690658 |
| 3 2 | 1 1 | 11 | | 0.690658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045948 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035128 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035128 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6471 %
Double Excitation Contribution (+/-): 0.1840 % / 2.1690 %
||T1||/||T2|| : 6.4421
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 | 16 | | 0.689134 |
| 3 2 | 1 1 | 11 | | -0.689134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.055784 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.056251 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.038889 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038889 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030679
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325780 8.864928
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.740219417523988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.1596 % / 1.3155 %
||T1||/||T2|| : 8.1725
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 | 16 | | 0.690666 |
| 3 2 | 1 1 | 11 | | 0.690666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045898 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035082 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035082 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7434585817
Total MP2 energy: -113.0469102475
Total CC2 energy: -113.0557551251
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3771855 | 10.26374 | 82782.654 | 96.86 |
| ^1A1 | 2 | 0.5074812 | 13.80927 | 111379.246 | 94.60 |
| ^1A1 | 3 | 0.6080886 | 16.54693 | 133460.021 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3010363 | 8.19161 | 66069.821 | 99.16 |
| ^3A1 | 2 | 0.3350809 | 9.11802 | 73541.758 | 99.03 |
| ^3A1 | 3 | 0.5499282 | 14.96431 | 120695.297 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3162884 | 8.60665 | 69417.286 | 96.21 |
| ^1B1 | 2 | 0.5173607 | 14.07810 | 113547.550 | 92.77 |
| ^1B1 | 3 | 0.6784224 | 18.46081 | 148896.507 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2321221 | 6.31636 | 50944.914 | 99.28 |
| ^3B1 | 2 | 0.4481486 | 12.19474 | 98357.241 | 98.11 |
| ^3B1 | 3 | 0.6471980 | 17.61115 | 142043.536 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3162884 | 8.60665 | 69417.286 | 96.21 |
| ^1B2 | 2 | 0.5173607 | 14.07810 | 113547.550 | 92.77 |
| ^1B2 | 3 | 0.6784224 | 18.46081 | 148896.507 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2321221 | 6.31636 | 50944.914 | 99.28 |
| ^3B2 | 2 | 0.4481486 | 12.19474 | 98357.241 | 98.11 |
| ^3B2 | 3 | 0.6471980 | 17.61115 | 142043.536 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3648920 | 9.92922 | 80084.535 | 96.37 |
| ^1A2 | 2 | 0.3771848 | 10.26372 | 82782.492 | 95.62 |
| ^1A2 | 3 | 0.8843070 | 24.06322 | 194082.941 | 93.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3350784 | 9.11795 | 73541.198 | 99.03 |
| ^3A2 | 2 | 0.3619267 | 9.84853 | 79433.719 | 98.78 |
| ^3A2 | 3 | 0.8806776 | 23.96446 | 193286.393 | 97.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6785695965
2 ^1A1 -112.5482739338
3 ^1A1 -112.4476665224
1 ^3A1 -112.7547188699
2 ^3A1 -112.7206742177
3 ^3A1 -112.5058268833
1 ^1B1 -112.7394666965
2 ^1B1 -112.5383944157
3 ^1B1 -112.3773327140
1 ^3B1 -112.8236330169
2 ^3B1 -112.6076065559
3 ^3B1 -112.4085571464
1 ^1B2 -112.7394666965
2 ^1B2 -112.5383944157
3 ^1B2 -112.3773327140
1 ^3B2 -112.8236330169
2 ^3B2 -112.6076065559
3 ^3B2 -112.4085571464
1 ^1A2 -112.6908631299
2 ^1A2 -112.6785703370
3 ^1A2 -112.1714481710
1 ^3A2 -112.7206767669
2 ^3A2 -112.6938284683
3 ^3A2 -112.1750775107
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0557551251
Total CCSD energy: -113.0522088689
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3570698 | 9.71636 | 78367.766 | 94.52 |
| ^1A1 | 2 | 0.5204135 | 14.16117 | 114217.570 | 93.64 |
| ^1A1 | 3 | 0.6095654 | 16.58712 | 133784.133 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2865079 | 7.79628 | 62881.218 | 99.04 |
| ^3A1 | 2 | 0.3222885 | 8.76992 | 70734.159 | 98.78 |
| ^3A1 | 3 | 0.5489978 | 14.93899 | 120491.086 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3140462 | 8.54563 | 68925.168 | 94.64 |
| ^1B1 | 2 | 0.5077896 | 13.81766 | 111446.934 | 83.80 |
| ^1B1 | 3 | 0.6678539 | 18.17323 | 146576.993 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2301025 | 6.26141 | 50501.665 | 98.99 |
| ^3B1 | 2 | 0.4479126 | 12.18832 | 98305.447 | 97.76 |
| ^3B1 | 3 | 0.6095754 | 16.58739 | 133786.338 | 21.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3140462 | 8.54563 | 68925.168 | 94.64 |
| ^1B2 | 2 | 0.5077896 | 13.81766 | 111446.934 | 83.80 |
| ^1B2 | 3 | 0.6678539 | 18.17323 | 146576.993 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2301025 | 6.26141 | 50501.665 | 98.99 |
| ^3B2 | 2 | 0.4479126 | 12.18832 | 98305.447 | 97.76 |
| ^3B2 | 3 | 0.6095754 | 16.58739 | 133786.338 | 21.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3522200 | 9.58439 | 77303.359 | 94.67 |
| ^1A2 | 2 | 0.3570699 | 9.71636 | 78367.773 | 92.07 |
| ^1A2 | 3 | 0.7087990 | 19.28740 | 155563.408 | 1.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3222833 | 8.76978 | 70733.018 | 98.78 |
| ^3A2 | 2 | 0.3434887 | 9.34680 | 75387.053 | 98.07 |
| ^3A2 | 3 | 0.6636259 | 18.05818 | 145649.044 | 1.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6951390496
2 ^1A1 -112.5317953242
3 ^1A1 -112.4426435027
1 ^3A1 -112.7657009561
2 ^3A1 -112.7299203229
3 ^3A1 -112.5032110800
1 ^1B1 -112.7381626934
2 ^1B1 -112.5444192707
3 ^1B1 -112.3843549439
1 ^3B1 -112.8221063495
2 ^3B1 -112.6042962907
3 ^3B1 -112.4426334543
1 ^1B2 -112.7381626934
2 ^1B2 -112.5444192707
3 ^1B2 -112.3843549439
1 ^3B2 -112.8221063495
2 ^3B2 -112.6042962907
3 ^3B2 -112.4426334543
1 ^1A2 -112.6999888446
2 ^1A2 -112.6951390167
3 ^1A2 -112.3434098242
1 ^3A2 -112.7299255233
2 ^3A2 -112.7087201770
3 ^3A2 -112.3885829878
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0522088689
Total CC3 energy: -113.0659995519
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3579994 | 9.74166 | 78571.785 | 93.55 |
| ^1A1 | 2 | 0.5145986 | 14.00294 | 112941.332 | 91.32 |
| ^1A1 | 3 | 0.5997906 | 16.32113 | 131638.813 | 90.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2914973 | 7.93205 | 63976.272 | 98.86 |
| ^3A1 | 2 | 0.3257765 | 8.86483 | 71499.675 | 98.53 |
| ^3A1 | 3 | 0.5400730 | 14.69613 | 118532.328 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3108458 | 8.45854 | 68222.767 | 93.44 |
| ^1B1 | 2 | 0.4953909 | 13.48027 | 108725.738 | 73.65 |
| ^1B1 | 3 | 0.6399799 | 17.41474 | 140459.348 | 20.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2273688 | 6.18702 | 49901.686 | 98.75 |
| ^3B1 | 2 | 0.4460303 | 12.13710 | 97892.341 | 96.13 |
| ^3B1 | 3 | 0.5490901 | 14.94150 | 120511.339 | 10.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3108458 | 8.45854 | 68222.767 | 93.44 |
| ^1B2 | 2 | 0.4953909 | 13.48027 | 108725.738 | 73.65 |
| ^1B2 | 3 | 0.6399799 | 17.41474 | 140459.348 | 20.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2273688 | 6.18702 | 49901.686 | 98.75 |
| ^3B2 | 2 | 0.4460303 | 12.13710 | 97892.341 | 96.13 |
| ^3B2 | 3 | 0.5490901 | 14.94150 | 120511.339 | 10.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3536942 | 9.62451 | 77626.910 | 93.45 |
| ^1A2 | 2 | 0.3579980 | 9.74162 | 78571.473 | 90.55 |
| ^1A2 | 3 | 0.6289422 | 17.11439 | 138036.859 | 1.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3257801 | 8.86493 | 71500.474 | 98.52 |
| ^3A2 | 2 | 0.3447105 | 9.38005 | 75655.211 | 97.65 |
| ^3A2 | 3 | 0.5806248 | 15.79960 | 127432.405 | 2.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7080001541
2 ^1A1 -112.5514009750
3 ^1A1 -112.4662089840
1 ^3A1 -112.7745022042
2 ^3A1 -112.7402230575
3 ^3A1 -112.5259265231
1 ^1B1 -112.7551537494
2 ^1B1 -112.5706086362
3 ^1B1 -112.4260196681
1 ^3B1 -112.8386307387
2 ^3B1 -112.6199692245
3 ^3B1 -112.5169094836
1 ^1B2 -112.7551537494
2 ^1B2 -112.5706086362
3 ^1B2 -112.4260196681
1 ^3B2 -112.8386307387
2 ^3B2 -112.6199692245
3 ^3B2 -112.5169094836
1 ^1A2 -112.7123053200
2 ^1A2 -112.7080015776
3 ^1A2 -112.4370573396
1 ^3A2 -112.7402194175
2 ^3A2 -112.7212890451
3 ^3A2 -112.4853747889
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1545.762 204.425
Date and time (Linux) : Wed Oct 9 14:40:20 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 46 seconds
Total wall time used in DALTON: 3 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 14:40:20 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink