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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 14:40:17 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.98589333 Isotope 1
6 : 0.00000000 0.00000000 -1.31410667 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 -1.3141066690
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.156451 0.000000 1.000000 0.000000
IC 10.156451 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 49759.41 MHz ( 1.659795 cm-1)
@ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213
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: 0.09 seconds
Total wall time used in HERMIT: 0.05 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
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
-0.162842
Huckel EWMO eigenvalues for symmetry : 2
-0.700707 -0.322393
Huckel EWMO eigenvalues for symmetry : 3
-0.700707 -0.322393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:17 2019
Host name : nazare066.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
-Implicit frozen core calculation
-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 -112.501956216 1.92D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.007367
@ MULPOP C 0.33; O -0.33;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.713173356 4.17D-01 -2.11D-01 5 1 1 0
Virial theorem: -V/T = 2.005835
@ MULPOP C 0.05; O -0.05;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.722819570 2.43D-01 -9.65D-03 5 1 1 0
Virial theorem: -V/T = 2.003418
@ MULPOP C 0.24; O -0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.725450258 6.17D-02 -2.63D-03 5 1 1 0
Virial theorem: -V/T = 2.006024
@ MULPOP C 0.17; O -0.17;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.725728840 9.64D-03 -2.79D-04 5 1 1 0
Virial theorem: -V/T = 2.005444
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 6 -112.725741787 4.34D-03 -1.29D-05 5 1 1 0
Virial theorem: -V/T = 2.005419
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 7 -112.725743380 6.29D-04 -1.59D-06 5 1 1 0
Virial theorem: -V/T = 2.005435
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 8 -112.725743431 6.40D-05 -5.16D-08 5 1 1 0
Virial theorem: -V/T = 2.005437
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 9 -112.725743432 5.19D-06 -5.23D-10 5 1 1 0
Virial theorem: -V/T = 2.005437
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 10 -112.725743432 6.24D-07 -3.38D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.725743431678 6.24D-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 -20.67168737 -11.40295649 -1.46336109 -0.79483570 -0.55727941
0.37176028 0.63741857 0.87654049 1.06685139 1.34098121
1.82641658 2.11571241 2.64617974 2.92930435 3.74479350
5.96645010
2 B1 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063
3.34200954
3 B2 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063
3.34200954
4 A2 1.34098121 2.92930435
E(LUMO) : 0.11921253 au (symmetry 2)
- E(HOMO) : -0.55727941 au (symmetry 1)
------------------------------------------
gap : 0.67649195 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.725743431678
@ Nuclear repulsion: 20.869565217391
@ Electronic energy: -133.595308649069
@ Final gradient norm: 0.000000623847
Date and time (Linux) : Wed Oct 9 14:40:17 2019
Host name : nazare066.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 1.0003 -0.0095 0.0139 -0.0055 -0.0817 -0.5596
2 C :s 0.0003 0.0038 0.4053 0.6903 0.5589 -0.1397 -2.4031
3 C :s 0.0010 0.0018 -0.1558 -0.1945 0.2222 1.6495 3.3237
4 C :pz -0.0001 0.0043 0.2835 0.1503 -0.6862 0.1528 0.6354
5 C :pz 0.0006 -0.0015 -0.1159 -0.1093 0.1556 1.6248 -0.6364
6 C :dxx 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642
7 C :dyy 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642
8 C :dzz -0.0003 -0.0000 0.0259 0.0119 -0.0244 0.0119 -0.1828
9 O :s 1.0005 -0.0001 -0.0062 -0.0023 -0.0015 0.0680 -0.0078
10 O :s 0.0037 0.0011 0.8345 -0.4682 -0.0204 -0.1799 -0.0911
11 O :s -0.0020 -0.0034 -0.1037 -0.1142 0.0452 -1.6923 -0.1059
12 O :pz -0.0022 -0.0005 -0.1976 -0.6606 0.4399 0.1727 -0.1317
13 O :pz 0.0018 0.0018 0.0608 0.0590 -0.0146 0.5859 0.0944
14 O :dxx -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005
15 O :dyy -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005
16 O :dzz -0.0004 0.0000 0.0119 0.0152 -0.0096 0.0015 0.0065
Orbital 8 9 10 11 12 13 14
1 C :s -0.3008 -0.2471 -0.0000 0.0854 0.0546 0.1352 0.0000
2 C :s -1.4846 -0.8301 -0.0000 0.3358 -0.5123 2.3459 0.0000
3 C :s 1.4003 -0.0600 0.0000 1.8852 -0.3096 -0.0936 -0.0000
4 C :pz -1.4584 -0.4593 -0.0000 0.6632 -0.3482 -0.6205 0.0000
5 C :pz 1.3593 -0.1145 0.0000 1.1140 -0.1249 0.0180 -0.0000
6 C :dxx -0.1179 0.0828 0.4940 -0.1543 0.5085 -0.6499 -0.0940
7 C :dyy -0.1179 0.0828 -0.4940 -0.1543 0.5085 -0.6499 0.0940
8 C :dzz 0.1227 -0.3050 0.0000 0.2881 -0.4534 -1.0920 -0.0000
9 O :s 0.0444 0.0465 -0.0000 0.7829 0.3058 0.1006 -0.0000
10 O :s 0.4197 0.3514 0.0000 3.0040 1.2886 0.4071 -0.0000
11 O :s -0.5136 0.4524 0.0000 -6.0710 -0.8695 0.2857 0.0000
12 O :pz -0.5508 0.9563 0.0000 0.2050 -1.1256 -0.5659 -0.0000
13 O :pz -0.1487 -1.9717 -0.0000 1.0723 0.9602 -0.1287 0.0000
14 O :dxx 0.0351 0.0277 0.0408 0.1195 0.0586 -0.0016 0.5012
15 O :dyy 0.0351 0.0277 -0.0408 0.1195 0.0586 -0.0016 -0.5012
16 O :dzz -0.0582 0.0350 0.0000 0.2263 0.0736 0.0989 -0.0000
Orbital 15
1 C :s 0.3676
2 C :s 1.5906
3 C :s -0.2009
4 C :pz 1.3922
5 C :pz -0.1717
6 C :dxx -0.0936
7 C :dyy -0.0936
8 C :dzz 0.3029
9 O :s 0.2820
10 O :s 1.0087
11 O :s -2.5599
12 O :pz 0.2480
13 O :pz 0.9563
14 O :dxx 0.3554
15 O :dyy 0.3554
16 O :dzz -0.6772
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085
2 C :px 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495
3 C :dxz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882
4 O :px -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302
5 O :px -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041
6 O :dxz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085
2 C :py 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495
3 C :dyz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882
4 O :py -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302
5 O :py -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041
6 O :dyz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9880 -0.1880
2 O :dxy -0.0817 1.0024
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:40:17 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6717
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4030
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -113.0323502003238758
Iter. 1: Coupled cluster CC2 energy : -113.0311834775954054
Iter. 2: Coupled cluster CC2 energy : -113.0404331989546876
Iter. 3: Coupled cluster CC2 energy : -113.0441471158110573
Iter. 4: Coupled cluster CC2 energy : -113.0439768374020133
Iter. 5: Coupled cluster CC2 energy : -113.0439584875233976
Iter. 6: Coupled cluster CC2 energy : -113.0439672589804303
Iter. 7: Coupled cluster CC2 energy : -113.0439656968587059
Iter. 8: Coupled cluster CC2 energy : -113.0439651479290006
Iter. 9: Coupled cluster CC2 energy : -113.0439652052323538
Iter. 10: Coupled cluster CC2 energy : -113.0439652907830634
Iter. 11: Coupled cluster CC2 energy : -113.0439652975619964
CC2 energy converged to within 0.10D-07 is -113.043965297562
Final 2-norm of the CC vector function: 2.43262186D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7257434317
Total MP2 energy: -113.0323502003
Total CC2 energy: -113.0439652976
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3436024199 9.3498974630
2 0.4658100642 12.6753366269
3 0.6034607020 16.4210010182
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.700362877676611
@@ 1 2 -112.578155233321084
@@ 1 3 -112.440504595546315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4961 %
Double Excitation Contribution : 3.5039 %
||T1||/||T2|| : 5.2478
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 | 34 | | -0.687120 |
| 3 3 | 1 1 | 39 | | 0.687120 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.080901 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196465
Printed all double excitations greater than 0.037437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8177 %
Double Excitation Contribution : 6.1823 %
||T1||/||T2|| : 3.8956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.274645 |
| 2 2 | 1 1 | 34 | | 0.633778 |
| 3 3 | 1 1 | 39 | | 0.633778 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.088935 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.146152 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.193719
Printed all double excitations greater than 0.049728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7425 %
Double Excitation Contribution : 4.2575 %
||T1||/||T2|| : 4.7422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.935248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.073811 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.071624 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.071624 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.049924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041267
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691703248 7.3244971252
2 0.3023326644 8.2268902898
3 0.5396468793 14.6845385697
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.774794972791554
@@ 1 2 -112.741632633178114
@@ 1 3 -112.504318418286843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0583 %
Double Excitation Contribution (+/-): 0.5265 % / 0.4152 %
||T1||/||T2|| : 10.2561
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 | 34 | | 0.691734 |
| 3 3 | 1 1 | 39 | | 0.691734 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.054108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.2180 % / 0.8738 %
||T1||/||T2|| : 9.5179
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 | 34 | | 0.693503 |
| 3 3 | 1 1 | 39 | | -0.693503 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.063476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.3444 % / 0.7893 %
||T1||/||T2|| : 9.3384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.977299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023220 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025266 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.032943 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.022150 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025266 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.032943 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.022150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2975777590 8.0975027338
2 0.5010201322 13.6334513134
3 0.6517402111 17.7347532881
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.746387538513332
@@ 2 2 -112.542945165390933
@@ 2 3 -112.392225086506031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9327 %
Double Excitation Contribution : 4.0673 %
||T1||/||T2|| : 4.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.948856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080923 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.041913 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.098267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0770 %
Double Excitation Contribution : 7.9230 %
||T1||/||T2|| : 3.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.924961 |
| 2 1 | 1 3 | 11 | | 0.203674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.077659 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.086279 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.140180 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.110178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6766 %
Double Excitation Contribution : 4.3234 %
||T1||/||T2|| : 4.7042
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 | 16 | | 0.965188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.112819 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.043964 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.092705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2189530986 5.9580168889
2 0.4267830570 11.6133577391
3 0.6179396352 16.8149928318
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.825012199002785
@@ 2 2 -112.617182240534092
@@ 2 3 -112.426025662368488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2193 %
Double Excitation Contribution (+/-): 0.2216 % / 0.5591 %
||T1||/||T2|| : 11.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.979658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022517 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029930 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.022559 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.019653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9580 %
Double Excitation Contribution (+/-): 0.5842 % / 1.4577 %
||T1||/||T2|| : 6.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.041438 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046706 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044818 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.033643 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.033038 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.045366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7742 %
Double Excitation Contribution (+/-): 0.3249 % / 0.9009 %
||T1||/||T2|| : 8.9765
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 | 16 | | 0.973211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.049304 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.038126 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.044527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022143
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2975777590 8.0975027338
2 0.5010201322 13.6334513134
3 0.6517402111 17.7347532881
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.746387538513332
@@ 3 2 -112.542945165390933
@@ 3 3 -112.392225086506031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9327 %
Double Excitation Contribution : 4.0673 %
||T1||/||T2|| : 4.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.948856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.098267 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.041913 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0770 %
Double Excitation Contribution : 7.9230 %
||T1||/||T2|| : 3.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.924961 |
| 3 1 | 1 3 | 11 | | 0.203674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.086279 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.110178 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.077659 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.140180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6766 %
Double Excitation Contribution : 4.3234 %
||T1||/||T2|| : 4.7042
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 | 18 | | 0.965188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.092705 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.112819 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.043964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2189530986 5.9580168889
2 0.4267830570 11.6133577391
3 0.6179396352 16.8149928318
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.825012199002785
@@ 3 2 -112.617182240534106
@@ 3 3 -112.426025662368488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2193 %
Double Excitation Contribution (+/-): 0.2216 % / 0.5591 %
||T1||/||T2|| : 11.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.979658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.022559 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.019653 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.029930 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9580 %
Double Excitation Contribution (+/-): 0.5842 % / 1.4577 %
||T1||/||T2|| : 6.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044818 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.045366 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.046706 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.033643 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.033038 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.041438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7742 %
Double Excitation Contribution (+/-): 0.3249 % / 0.9009 %
||T1||/||T2|| : 8.9765
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 | 18 | | 0.973211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.044527 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.049304 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.038126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022143
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3312500173 9.0137714915
2 0.3436020723 9.3498880058
3 0.8651700175 23.5424737537
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.712715280219939
@@ 4 2 -112.700363225220570
@@ 4 3 -112.178795280039907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8974 %
Double Excitation Contribution : 4.1026 %
||T1||/||T2|| : 4.8348
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 | 12 | | 0.684280 |
| 3 2 | 1 1 | 7 | | -0.684275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.072030 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.072029 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.072030 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.072030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0579 %
Double Excitation Contribution : 4.9421 %
||T1||/||T2|| : 4.3857
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 | 12 | | 0.681973 |
| 3 2 | 1 1 | 7 | | 0.681989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.083530 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.077065 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077064 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.083529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1761 %
Double Excitation Contribution : 7.8239 %
||T1||/||T2|| : 3.4324
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 | 13 | | 0.670898 |
| 3 2 | 2 1 | 8 | | 0.670914 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.106654 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.107574 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.106654 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.107574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192017
Printed all double excitations greater than 0.055943
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3023285890 8.2267793933
2 0.3282319136 8.9316447100
3 0.8629663775 23.4825096582
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.741636708547219
@@ 4 2 -112.715733383996920
@@ 4 3 -112.180998920069584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9081 %
Double Excitation Contribution (+/-): 0.2180 % / 0.8739 %
||T1||/||T2|| : 9.5174
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 | 12 | | 0.693511 |
| 3 2 | 1 1 | 7 | | 0.693495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.033359 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.030118 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.030108 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.033360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6319 %
Double Excitation Contribution (+/-): 0.2450 % / 1.1231 %
||T1||/||T2|| : 8.4909
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 | 12 | | 0.693984 |
| 3 2 | 1 1 | 7 | | -0.693945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.039679 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.033123 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033127 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.039677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6868 %
Double Excitation Contribution (+/-): 0.5319 % / 1.7814 %
||T1||/||T2|| : 6.4984
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 | 13 | | 0.690294 |
| 3 2 | 2 1 | 8 | | 0.690128 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.051407 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.034840 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.051898 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.034849 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.051419 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.051910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030419
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0439652975619964
Iter. 1: Coupled cluster CCSD energy : -113.0230593084592385
Iter. 2: Coupled cluster CCSD energy : -113.0325559227589736
Iter. 3: Coupled cluster CCSD energy : -113.0355652520862861
Iter. 4: Coupled cluster CCSD energy : -113.0358088861354133
Iter. 5: Coupled cluster CCSD energy : -113.0358398107142932
Iter. 6: Coupled cluster CCSD energy : -113.0358142627754603
Iter. 7: Coupled cluster CCSD energy : -113.0358069098990370
Iter. 8: Coupled cluster CCSD energy : -113.0358053632652684
Iter. 9: Coupled cluster CCSD energy : -113.0358047492028675
Iter. 10: Coupled cluster CCSD energy : -113.0358047587781272
CCSD energy converged to within 0.10D-07 is -113.035804758778
Final 2-norm of the CC vector function: 1.65833262D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0439652976
Total CCSD energy: -113.0358047588
+--------------------------------------------+
! 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: 1937
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 0.3204856336 8.7208577098
2 0.4825343310 13.1304270761
3 0.6061822936 16.4950592918
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.715319125173963
@@ 1 2 -112.553270427748316
@@ 1 3 -112.429622465200083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0996 %
Double Excitation Contribution : 5.9004 %
||T1||/||T2|| : 3.9935
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 | 34 | | -0.677727 |
| 3 3 | 1 1 | 39 | | 0.677727 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.111880 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0894 %
Double Excitation Contribution : 6.9106 %
||T1||/||T2|| : 3.6702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.314194 |
| 2 2 | 1 1 | 34 | | 0.619107 |
| 3 3 | 1 1 | 39 | | 0.619107 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104689 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.106367 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104689 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.068798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.192966
Printed all double excitations greater than 0.052576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0741 %
Double Excitation Contribution : 7.9259 %
||T1||/||T2|| : 3.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.900918 |
| 2 2 | 1 1 | 34 | | -0.211942 |
| 3 3 | 1 1 | 39 | | -0.211942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.096733 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.064862 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.064573 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.064862 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.064573 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.061282 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.061282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191910
Printed all double excitations greater than 0.056306
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.2521463588 6.8612514467
2 0.2870000294 7.8096680693
3 0.5388806118 14.6636873717
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.783658399969553
@@ 1 2 -112.748804729340179
@@ 1 3 -112.496924146950860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9701 %
Double Excitation Contribution (+/-): 0.5158 % / 0.5142 %
||T1||/||T2|| : 9.8028
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 | 34 | | 0.691069 |
| 3 3 | 1 1 | 39 | | 0.691069 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.054206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6730 %
Double Excitation Contribution (+/-): 0.1573 % / 1.1697 %
||T1||/||T2|| : 8.6231
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 | 34 | | 0.692267 |
| 3 3 | 1 1 | 39 | | -0.692267 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.075200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2270 %
Double Excitation Contribution (+/-): 0.2281 % / 1.5448 %
||T1||/||T2|| : 7.4433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.972133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.030659 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.033176 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.034959 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.033176 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.034959 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.027203 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.033003 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.027203 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.033003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2952162575 8.0332430090
2 0.4871663509 13.2564707475
3 0.6379479636 17.3594471432
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.740588501234797
@@ 2 2 -112.548638407915490
@@ 2 3 -112.397856795189753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6677 %
Double Excitation Contribution : 5.3323 %
||T1||/||T2|| : 4.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072849 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.110018 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.056807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194595
Printed all double excitations greater than 0.046184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7738 %
Double Excitation Contribution : 20.2262 %
||T1||/||T2|| : 1.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870086 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.323177 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.156567 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.175146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.178632
Printed all double excitations greater than 0.089947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1705 %
Double Excitation Contribution : 12.8295 %
||T1||/||T2|| : 2.6066
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 | 16 | | 0.919704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.126694 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.079857 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.081513 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.209828 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.126539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.186730
Printed all double excitations greater than 0.071637
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2157422319 5.8706447622
2 0.4252774925 11.5723892432
3 0.5674345427 15.4406793560
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.820062526889572
@@ 2 2 -112.610527266318400
@@ 2 3 -112.468370216056599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.1794 % / 0.8851 %
||T1||/||T2|| : 9.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.977056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033319 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.030230 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4340 %
Double Excitation Contribution (+/-): 0.3685 % / 2.1975 %
||T1||/||T2|| : 6.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.968821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035290 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047713 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.034359 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.077362 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.058996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7162 %
Double Excitation Contribution (+/-): 12.9404 % / 70.3433 %
||T1||/||T2|| : 0.4480
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 | 16 | | 0.326735 |
| 1 2 | 3 1 | 18 | | -0.085729 |
| 2 1 | 1 2 | 6 | | 0.157950 |
| 2 1 | 1 3 | 11 | | 0.104485 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.471404 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.336128 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.624223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.081771
Printed all double excitations greater than 0.182520
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2952162575 8.0332430090
2 0.4871663509 13.2564707475
3 0.6379479636 17.3594471432
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.740588501234797
@@ 3 2 -112.548638407915490
@@ 3 3 -112.397856795189767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6677 %
Double Excitation Contribution : 5.3323 %
||T1||/||T2|| : 4.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110018 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.072849 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.056807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194595
Printed all double excitations greater than 0.046184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7738 %
Double Excitation Contribution : 20.2262 %
||T1||/||T2|| : 1.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870086 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.156567 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.323177 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.175146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.178632
Printed all double excitations greater than 0.089947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1705 %
Double Excitation Contribution : 12.8295 %
||T1||/||T2|| : 2.6066
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 | 18 | | 0.919704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.079857 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.126694 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.081513 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.126539 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.209828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.186730
Printed all double excitations greater than 0.071637
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2157422319 5.8706447622
2 0.4252774925 11.5723892432
3 0.5674345427 15.4406793560
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.820062526889572
@@ 3 2 -112.610527266318400
@@ 3 3 -112.468370216056599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.1794 % / 0.8851 %
||T1||/||T2|| : 9.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.977056 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.030230 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033319 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4340 %
Double Excitation Contribution (+/-): 0.3685 % / 2.1975 %
||T1||/||T2|| : 6.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.968821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047713 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.077362 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035290 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.034359 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.058996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7162 %
Double Excitation Contribution (+/-): 12.9404 % / 70.3433 %
||T1||/||T2|| : 0.4480
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 | 18 | | 0.326735 |
| 1 3 | 3 1 | 20 | | -0.085729 |
| 3 1 | 1 2 | 6 | | 0.157950 |
| 3 1 | 1 3 | 11 | | 0.104485 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.471404 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.336128 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.624223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.081771
Printed all double excitations greater than 0.182520
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.3158648594 8.5951200479
2 0.3204857647 8.7208612773
3 0.6714696450 18.2716184953
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.719939899365940
@@ 4 2 -112.715318994070614
@@ 4 3 -112.364335113781564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0939 %
Double Excitation Contribution : 5.9061 %
||T1||/||T2|| : 3.9915
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 | 12 | | 0.677248 |
| 3 2 | 1 1 | 7 | | -0.677248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.093418 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.093418 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.093418 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.093418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3959 %
Double Excitation Contribution : 8.6041 %
||T1||/||T2|| : 3.2592
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 | 12 | | 0.667920 |
| 3 2 | 1 1 | 7 | | 0.667920 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.077076 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115695 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.104834 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.104834 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191202
Printed all double excitations greater than 0.058666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1665 %
Double Excitation Contribution : 98.8335 %
||T1||/||T2|| : 0.1086
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 | 12 | | 0.039222 |
| 3 2 | 1 1 | 7 | | 0.039222 |
| 4 1 | 1 2 | 3 | | 0.028214 |
| 4 1 | 1 3 | 5 | | -0.087547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.908121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.021601
Printed all double excitations greater than 0.198830
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.2869944118 7.8095152062
2 0.3072552256 8.3608399943
3 0.6253445400 17.0164905414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.748810346957114
@@ 4 2 -112.728549533179574
@@ 4 3 -112.410460218781964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6728 %
Double Excitation Contribution (+/-): 0.1574 % / 1.1697 %
||T1||/||T2|| : 8.6225
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 | 12 | | 0.692267 |
| 3 2 | 1 1 | 7 | | 0.692267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042422 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.032779 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.032779 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9495 %
Double Excitation Contribution (+/-): 0.1710 % / 1.8795 %
||T1||/||T2|| : 6.9114
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 | 12 | | 0.691024 |
| 3 2 | 1 1 | 7 | | -0.691024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.040159 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.053883 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.038234 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038234 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.053883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4262 %
Double Excitation Contribution (+/-): 7.1300 % / 91.4438 %
||T1||/||T2|| : 0.1203
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 | 12 | | 0.082968 |
| 3 2 | 1 1 | 7 | | -0.082968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.249431 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.866084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.023885
Printed all double excitations greater than 0.198569
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0358047587781272
Iter. 1: Coupled cluster CC3 energy : -113.0530292584040950
Iter. 2: Coupled cluster CC3 energy : -113.0510808701806553
Iter. 3: Coupled cluster CC3 energy : -113.0517203729393430
Iter. 4: Coupled cluster CC3 energy : -113.0518976277833048
Iter. 5: Coupled cluster CC3 energy : -113.0518957039604970
Iter. 6: Coupled cluster CC3 energy : -113.0519048673729117
Iter. 7: Coupled cluster CC3 energy : -113.0519054753844443
Iter. 8: Coupled cluster CC3 energy : -113.0519055716775938
Iter. 9: Coupled cluster CC3 energy : -113.0519055717320640
CC3 energy converged to within 0.10D-07 is -113.051905571732
Final 2-norm of the CC vector function: 8.55213539D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0358047588
Total CC3 energy: -113.0519055717
+--------------------------------------------+
! 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: 1937
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= 0.606182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3218749231 8.7586622013
2 0.4770199495 12.9803731217
3 0.5939320735 16.1617138453
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.730030648584588
@@ 1 2 -112.574885622230113
@@ 1 3 -112.457973498279344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7545 %
Double Excitation Contribution : 7.2455 %
||T1||/||T2|| : 3.5779
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 | 34 | | -0.673139 |
| 3 3 | 1 1 | 39 | | 0.673139 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.127299 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.053920 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127299 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.053920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.053835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6879 %
Double Excitation Contribution : 10.3121 %
||T1||/||T2|| : 2.9491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.320443 |
| 2 2 | 1 1 | 34 | | 0.604339 |
| 3 3 | 1 1 | 39 | | 0.604339 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.132747 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142843 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.132747 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.096314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.189407
Printed all double excitations greater than 0.064225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9666 %
Double Excitation Contribution : 13.0334 %
||T1||/||T2|| : 2.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.888014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.100981 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.074476 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074098 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.074476 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074098 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.137905 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.137905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.186512
Printed all double excitations greater than 0.072204
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= 0.593932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321912 8.759671
2 0.476989 12.979536
3 0.594014 16.163948
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.457891412894355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7632 %
Double Excitation Contribution : 7.2368 %
||T1||/||T2|| : 3.5803
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 | 34 | | -0.673170 |
| 3 3 | 1 1 | 39 | | 0.673170 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.127204 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.053864 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127204 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.053864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192627
Printed all double excitations greater than 0.053802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7228 %
Double Excitation Contribution : 10.2772 %
||T1||/||T2|| : 2.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.320070 |
| 2 2 | 1 1 | 34 | | 0.604587 |
| 3 3 | 1 1 | 39 | | 0.604587 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.132491 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.142387 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.132491 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.096213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.189444
Printed all double excitations greater than 0.064116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0378 %
Double Excitation Contribution : 12.9622 %
||T1||/||T2|| : 2.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.888395 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.100991 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.074442 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074046 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.074442 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074046 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.137035 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.137035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.186588
Printed all double excitations greater than 0.072006
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= 0.476989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322254 8.768985
2 0.476755 12.973166
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= 0.476755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322255 8.768992
2 0.476754 12.973149
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.575151090046930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8713 %
Double Excitation Contribution : 7.1287 %
||T1||/||T2|| : 3.6094
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 | 34 | | -0.673566 |
| 3 3 | 1 1 | 39 | | 0.673566 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.125869 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.125869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.053399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0329 %
Double Excitation Contribution : 9.9671 %
||T1||/||T2|| : 3.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.317096 |
| 2 2 | 1 1 | 34 | | 0.606680 |
| 3 3 | 1 1 | 39 | | 0.606680 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.130156 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.138365 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.130156 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.094970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063141
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322667 8.780224
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322667 8.780212
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 -112.729238725228925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9908 %
Double Excitation Contribution : 7.0092 %
||T1||/||T2|| : 3.6424
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 | 34 | | -0.674001 |
| 3 3 | 1 1 | 39 | | 0.674001 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.124401 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.124401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052950
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.538881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588715203 7.0442524002
2 0.2917018332 7.9376106587
3 0.5288872008 14.3917528251
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.793034051422609
@@ 1 2 -112.760203738504856
@@ 1 3 -112.523018370918237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6909 %
Double Excitation Contribution (+/-): 0.7423 % / 0.5668 %
||T1||/||T2|| : 8.6825
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 | 34 | | 0.690440 |
| 3 3 | 1 1 | 39 | | 0.690440 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.068798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2888 %
Double Excitation Contribution (+/-): 0.1686 % / 1.5426 %
||T1||/||T2|| : 7.5789
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 | 34 | | 0.691168 |
| 3 3 | 1 1 | 39 | | -0.691168 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.091675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7459 %
Double Excitation Contribution (+/-): 0.2641 % / 1.9900 %
||T1||/||T2|| : 6.5852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.969969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032075 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037304 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039706 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037304 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039706 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.036291 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.040097 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.036291 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.040097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030027
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= 0.528887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258865 7.044069
2 0.291708 7.937776
3 0.528946 14.393361
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.522959254436202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.7408 % / 0.5665 %
||T1||/||T2|| : 8.6888
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 | 34 | | 0.690444 |
| 3 3 | 1 1 | 39 | | 0.690444 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.068710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2911 %
Double Excitation Contribution (+/-): 0.1684 % / 1.5405 %
||T1||/||T2|| : 7.5841
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 | 34 | | 0.691175 |
| 3 3 | 1 1 | 39 | | -0.691175 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.091585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7469 %
Double Excitation Contribution (+/-): 0.2639 % / 1.9893 %
||T1||/||T2|| : 6.5865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.969978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032069 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037281 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039703 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037281 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.039703 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.036294 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.040090 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.036294 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.040090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030021
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= 0.291708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258661 7.038537
2 0.291829 7.941080
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= 0.291829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258662 7.038545
2 0.291830 7.941085
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 -112.760076068536250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7381 %
Double Excitation Contribution (+/-): 0.6985 % / 0.5635 %
||T1||/||T2|| : 8.8456
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 | 34 | | 0.690590 |
| 3 3 | 1 1 | 39 | | 0.690590 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.066030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.1675 % / 1.4816 %
||T1||/||T2|| : 7.7225
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 | 34 | | 0.691383 |
| 3 3 | 1 1 | 39 | | -0.691383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.088904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025684
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258644 7.038072
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.793261166094624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7433 %
Double Excitation Contribution (+/-): 0.6936 % / 0.5630 %
||T1||/||T2|| : 8.8643
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 | 34 | | 0.690608 |
| 3 3 | 1 1 | 39 | | 0.690608 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022420
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.637948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2907259450 7.9110553884
2 0.4685044164 12.7486536793
3 0.6007553473 16.3473845728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.761179626761603
@@ 2 2 -112.583401155311421
@@ 2 3 -112.451150224386765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1789 %
Double Excitation Contribution : 6.8211 %
||T1||/||T2|| : 3.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.091036 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.131069 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.069035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193058
Printed all double excitations greater than 0.052235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5494 %
Double Excitation Contribution : 34.4506 %
||T1||/||T2|| : 1.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.793100 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.422920 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.213236 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.244368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.161925
Printed all double excitations greater than 0.117389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0022 %
Double Excitation Contribution : 76.9978 %
||T1||/||T2|| : 0.5466
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 | 16 | | -0.203394 |
| 2 1 | 1 2 | 6 | | 0.390223 |
| 2 1 | 1 3 | 11 | | 0.146314 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.316111 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.428740 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.608886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.095921
Printed all double excitations greater than 0.175497
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= 0.600755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290923 7.916415
2 0.468933 12.760318
3 0.601606 16.370520
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= 0.601606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290919 7.916301
2 0.468923 12.760045
3 0.601591 16.370115
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.450314891055228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2075 %
Double Excitation Contribution : 6.7925 %
||T1||/||T2|| : 3.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090588 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.130620 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.068975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193088
Printed all double excitations greater than 0.052125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8094 %
Double Excitation Contribution : 34.1906 %
||T1||/||T2|| : 1.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.794581 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.421499 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.212050 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.243736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.162246
Printed all double excitations greater than 0.116945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0416 %
Double Excitation Contribution : 76.9584 %
||T1||/||T2|| : 0.5472
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 | 16 | | -0.206695 |
| 2 1 | 1 2 | 6 | | 0.388858 |
| 2 1 | 1 3 | 11 | | 0.146205 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.318706 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.426945 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.608158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.096003
Printed all double excitations greater than 0.175452
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= 0.468923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291576 7.934186
2 0.470332 12.798377
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= 0.470332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291570 7.934020
2 0.470318 12.797997
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.581587824068222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3003 %
Double Excitation Contribution : 6.6997 %
||T1||/||T2|| : 3.7318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089158 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.129167 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.068726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6654 %
Double Excitation Contribution : 33.3346 %
||T1||/||T2|| : 1.4142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.799423 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.416726 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.208197 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.241381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.163298
Printed all double excitations greater than 0.115472
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292351 7.955289
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292349 7.955211
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.759556955749886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4082 %
Double Excitation Contribution : 6.5918 %
||T1||/||T2|| : 3.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087555 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.127487 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.068404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051349
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.567435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2112885872 5.7494549265
2 0.4213050795 11.4642943890
3 0.5062755408 13.7764582559
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.840616984495384
@@ 2 2 -112.630600492192286
@@ 2 3 -112.545630030965256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6132 %
Double Excitation Contribution (+/-): 0.2359 % / 1.1509 %
||T1||/||T2|| : 8.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024674 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039930 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039963 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.042638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7987 %
Double Excitation Contribution (+/-): 0.7939 % / 4.4074 %
||T1||/||T2|| : 4.2692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.952903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.054983 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.069523 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.061800 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.118766 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.101947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7927 %
Double Excitation Contribution (+/-): 13.6961 % / 71.5112 %
||T1||/||T2|| : 0.4167
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 | 16 | | 0.108339 |
| 2 1 | 1 2 | 6 | | 0.313078 |
| 2 1 | 1 3 | 11 | | 0.139760 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.483496 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.348696 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.634055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.076923
Printed all double excitations greater than 0.184616
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= 0.506276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211644 5.759128
2 0.421539 11.470657
3 0.507623 13.813114
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= 0.507623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211638 5.758961
2 0.421546 11.470859
3 0.507595 13.812359
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.544310688062197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6211 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1445 %
||T1||/||T2|| : 8.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024504 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039752 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039818 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.042411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9191 %
Double Excitation Contribution (+/-): 0.7686 % / 4.3124 %
||T1||/||T2|| : 4.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.953705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.053947 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.068490 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.060536 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.117314 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.100693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5450 %
Double Excitation Contribution (+/-): 13.7407 % / 71.7143 %
||T1||/||T2|| : 0.4126
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 | 16 | | 0.110196 |
| 2 1 | 1 2 | 6 | | 0.308628 |
| 2 1 | 1 3 | 11 | | 0.139269 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.483502 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.349233 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.635159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.076276
Printed all double excitations greater than 0.184884
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= 0.421546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212105 5.771675
2 0.421846 11.479007
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= 0.421846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212104 5.771642
2 0.421847 11.479053
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.630058119065382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6315 %
Double Excitation Contribution (+/-): 0.2327 % / 1.1358 %
||T1||/||T2|| : 8.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024293 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039513 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039594 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.042103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0708 %
Double Excitation Contribution (+/-): 0.7392 % / 4.1900 %
||T1||/||T2|| : 4.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.954720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.052686 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.067234 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.059077 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.115349 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.099023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044403
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213103 5.798834
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213100 5.798745
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 -112.838805615080688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6549 %
Double Excitation Contribution (+/-): 0.2290 % / 1.1161 %
||T1||/||T2|| : 8.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.023833 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038970 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039091 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.041420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.637948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2907259450 7.9110553884
2 0.4685044164 12.7486536793
3 0.6007553473 16.3473845728
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.761179626761589
@@ 3 2 -112.583401155311421
@@ 3 3 -112.451150224386765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1789 %
Double Excitation Contribution : 6.8211 %
||T1||/||T2|| : 3.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.131069 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.091036 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.069035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193058
Printed all double excitations greater than 0.052235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.5494 %
Double Excitation Contribution : 34.4506 %
||T1||/||T2|| : 1.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.793100 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.213236 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.422920 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.244368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.161925
Printed all double excitations greater than 0.117389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0022 %
Double Excitation Contribution : 76.9978 %
||T1||/||T2|| : 0.5466
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 | 18 | | -0.203394 |
| 3 1 | 1 2 | 6 | | 0.390223 |
| 3 1 | 1 3 | 11 | | 0.146314 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.316111 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.608886 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.428740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.095921
Printed all double excitations greater than 0.175497
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= 0.600755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290923 7.916415
2 0.468933 12.760318
3 0.601606 16.370520
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= 0.601606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290919 7.916301
2 0.468923 12.760045
3 0.601591 16.370115
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.450314891055228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2075 %
Double Excitation Contribution : 6.7925 %
||T1||/||T2|| : 3.7043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.130620 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.090588 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.068975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193088
Printed all double excitations greater than 0.052125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8094 %
Double Excitation Contribution : 34.1906 %
||T1||/||T2|| : 1.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.794581 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.212050 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.421499 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.243736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.162246
Printed all double excitations greater than 0.116945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0416 %
Double Excitation Contribution : 76.9584 %
||T1||/||T2|| : 0.5472
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 | 18 | | -0.206695 |
| 3 1 | 1 2 | 6 | | 0.388858 |
| 3 1 | 1 3 | 11 | | 0.146205 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.318706 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.608158 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.426945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.096003
Printed all double excitations greater than 0.175452
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= 0.468923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291576 7.934186
2 0.470332 12.798377
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= 0.470332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291570 7.934020
2 0.470318 12.797997
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.581587824068222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3003 %
Double Excitation Contribution : 6.6997 %
||T1||/||T2|| : 3.7318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.129167 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089158 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.068726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6654 %
Double Excitation Contribution : 33.3346 %
||T1||/||T2|| : 1.4142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.799423 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.208197 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.416726 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.241381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.163298
Printed all double excitations greater than 0.115472
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292351 7.955289
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292349 7.955211
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.759556955749886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4082 %
Double Excitation Contribution : 6.5918 %
||T1||/||T2|| : 3.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.127487 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087555 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.068404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051349
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.567435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2112885872 5.7494549265
2 0.4213050795 11.4642943890
3 0.5062755408 13.7764582559
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.840616984495384
@@ 3 2 -112.630600492192286
@@ 3 3 -112.545630030965256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6132 %
Double Excitation Contribution (+/-): 0.2359 % / 1.1509 %
||T1||/||T2|| : 8.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976309 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039963 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039930 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.042638 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7987 %
Double Excitation Contribution (+/-): 0.7939 % / 4.4074 %
||T1||/||T2|| : 4.2692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.952903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.069523 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.118766 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.054983 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.061800 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.101947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7927 %
Double Excitation Contribution (+/-): 13.6961 % / 71.5112 %
||T1||/||T2|| : 0.4167
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 | 18 | | 0.108339 |
| 3 1 | 1 2 | 6 | | 0.313078 |
| 3 1 | 1 3 | 11 | | 0.139760 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.483496 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.348696 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.634055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.076923
Printed all double excitations greater than 0.184616
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= 0.506276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211644 5.759128
2 0.421539 11.470657
3 0.507623 13.813114
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= 0.507623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211638 5.758961
2 0.421546 11.470859
3 0.507595 13.812359
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.544310688062197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6211 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1445 %
||T1||/||T2|| : 8.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976345 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039818 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039752 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.042411 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9191 %
Double Excitation Contribution (+/-): 0.7686 % / 4.3124 %
||T1||/||T2|| : 4.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.953705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.068490 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.117314 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.053947 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.060536 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.100693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5450 %
Double Excitation Contribution (+/-): 13.7407 % / 71.7143 %
||T1||/||T2|| : 0.4126
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 | 18 | | 0.110196 |
| 3 1 | 1 2 | 6 | | 0.308628 |
| 3 1 | 1 3 | 11 | | 0.139269 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.483502 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.349233 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.635159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.076276
Printed all double excitations greater than 0.184884
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= 0.421546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212105 5.771675
2 0.421846 11.479007
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= 0.421846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212104 5.771642
2 0.421847 11.479053
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.630058119065382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6315 %
Double Excitation Contribution (+/-): 0.2327 % / 1.1358 %
||T1||/||T2|| : 8.4897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976395 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039594 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039513 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.042103 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0708 %
Double Excitation Contribution (+/-): 0.7392 % / 4.1900 %
||T1||/||T2|| : 4.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.954720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.067234 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.115349 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.052686 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059077 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.099023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044403
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213103 5.798834
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213100 5.798745
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 -112.838805615080688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6549 %
Double Excitation Contribution (+/-): 0.2290 % / 1.1161 %
||T1||/||T2|| : 8.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976491 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039091 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038970 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.041420 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.023833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023196
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.671470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3177817062 8.6472801030
2 0.3216675250 8.7530186115
3 0.5906194779 16.0715735352
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.734123865506533
@@ 4 2 -112.730238046699739
@@ 4 3 -112.461286093824015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1795 %
Double Excitation Contribution : 7.8205 %
||T1||/||T2|| : 3.4332
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 | 12 | | 0.670528 |
| 3 2 | 1 1 | 7 | | -0.670528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112408 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112408 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112408 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2058 %
Double Excitation Contribution : 10.7942 %
||T1||/||T2|| : 2.8748
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 | 12 | | 0.660138 |
| 3 2 | 1 1 | 7 | | 0.660138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.093796 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.132036 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.119328 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.119328 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.132036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188898
Printed all double excitations greater than 0.065709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1392 %
Double Excitation Contribution : 98.8608 %
||T1||/||T2|| : 0.1073
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 | 12 | | 0.051878 |
| 3 2 | 1 1 | 7 | | 0.051878 |
| 4 1 | 1 2 | 3 | | 0.028488 |
| 4 1 | 1 3 | 5 | | -0.070895 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.223158 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.223158 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.895925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.021347
Printed all double excitations greater than 0.198857
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= 0.590619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317944 8.651690
2 0.321922 8.759957
3 0.593191 16.141539
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= 0.593191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317937 8.651517
2 0.321914 8.759720
3 0.593111 16.139384
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.458794094618042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2907 %
Double Excitation Contribution : 7.7093 %
||T1||/||T2|| : 3.4600
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 | 12 | | 0.670933 |
| 3 2 | 1 1 | 7 | | -0.670933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111333 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111333 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111333 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3341 %
Double Excitation Contribution : 10.6659 %
||T1||/||T2|| : 2.8941
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 | 12 | | 0.660612 |
| 3 2 | 1 1 | 7 | | 0.660612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.092977 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.131062 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118439 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118439 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.131062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189033
Printed all double excitations greater than 0.065317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1304 %
Double Excitation Contribution : 98.8696 %
||T1||/||T2|| : 0.1069
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 | 12 | | 0.051166 |
| 3 2 | 1 1 | 7 | | 0.051166 |
| 4 1 | 1 2 | 3 | | 0.028557 |
| 4 1 | 1 3 | 5 | | -0.071313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.222091 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.222091 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.896156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.021264
Printed all double excitations greater than 0.198866
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= 0.321914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318446 8.665364
2 0.322665 8.780173
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= 0.322665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318445 8.665323
2 0.322663 8.780118
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 -112.729242150395635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5916 %
Double Excitation Contribution : 7.4084 %
||T1||/||T2|| : 3.5353
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 | 12 | | 0.672033 |
| 3 2 | 1 1 | 7 | | -0.672033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108387 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108387 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108387 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6870 %
Double Excitation Contribution : 10.3130 %
||T1||/||T2|| : 2.9490
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 | 12 | | 0.661919 |
| 3 2 | 1 1 | 7 | | 0.661919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.090678 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.128316 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.116035 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116035 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.128316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.189406
Printed all double excitations greater than 0.064228
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318453 8.665556
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.733452245969843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5916 %
Double Excitation Contribution : 7.4084 %
||T1||/||T2|| : 3.5353
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 | 12 | | 0.672033 |
| 3 2 | 1 1 | 7 | | -0.672033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108387 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108387 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108387 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054437
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.625345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2916697342 7.9367371986
2 0.3091353708 8.4120013481
3 0.5410745309 14.7233869475
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.760235837572210
@@ 4 2 -112.742770200916738
@@ 4 3 -112.510831040797029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2621 %
Double Excitation Contribution (+/-): 0.1689 % / 1.5691 %
||T1||/||T2|| : 7.5193
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 | 12 | | 0.691074 |
| 3 2 | 1 1 | 7 | | 0.691074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.052359 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040504 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040504 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3526 %
Double Excitation Contribution (+/-): 0.1921 % / 2.4553 %
||T1||/||T2|| : 6.0640
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 | 12 | | 0.689176 |
| 3 2 | 1 1 | 7 | | -0.689176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.050482 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.063453 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044668 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044668 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3845 %
Double Excitation Contribution (+/-): 8.1133 % / 89.5022 %
||T1||/||T2|| : 0.1563
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 | 12 | | 0.107230 |
| 3 2 | 1 1 | 7 | | -0.107230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.216888 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268609 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.216888 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.841384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.030883
Printed all double excitations greater than 0.197601
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= 0.541075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291700 7.937574
2 0.309334 8.417417
3 0.543864 14.799304
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= 0.543864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291706 7.937734
2 0.309338 8.417508
3 0.543775 14.796868
Converged root to diff. 0.000089 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.508130646267816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2882 %
Double Excitation Contribution (+/-): 0.1685 % / 1.5433 %
||T1||/||T2|| : 7.5775
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 | 12 | | 0.691164 |
| 3 2 | 1 1 | 7 | | 0.691164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.051759 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039947 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039947 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3899 %
Double Excitation Contribution (+/-): 0.1913 % / 2.4188 %
||T1||/||T2|| : 6.1084
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 | 12 | | 0.689307 |
| 3 2 | 1 1 | 7 | | -0.689307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.049952 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.062857 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044146 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044146 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3232 %
Double Excitation Contribution (+/-): 8.0933 % / 89.5834 %
||T1||/||T2|| : 0.1542
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 | 12 | | 0.105858 |
| 3 2 | 1 1 | 7 | | -0.105858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.215599 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268231 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.215599 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.842211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.030484
Printed all double excitations greater than 0.197663
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= 0.309338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291819 7.940796
2 0.309847 8.431368
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= 0.309847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291820 7.940818
2 0.309848 8.431382
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.742057978544921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3470 %
Double Excitation Contribution (+/-): 0.1676 % / 1.4854 %
||T1||/||T2|| : 7.7134
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 | 12 | | 0.691370 |
| 3 2 | 1 1 | 7 | | 0.691370 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050371 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038706 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038706 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4749 %
Double Excitation Contribution (+/-): 0.1896 % / 2.3355 %
||T1||/||T2|| : 6.2130
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 | 12 | | 0.689609 |
| 3 2 | 1 1 | 7 | | -0.689609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.048788 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061425 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.043010 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043010 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031781
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291835 7.941236
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 -112.760070519427487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3500 %
Double Excitation Contribution (+/-): 0.1674 % / 1.4825 %
||T1||/||T2|| : 7.7206
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 | 12 | | 0.691380 |
| 3 2 | 1 1 | 7 | | 0.691380 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050309 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038647 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.038647 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025690
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7257434317
Total MP2 energy: -113.0323502003
Total CC2 energy: -113.0439652976
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3436024 | 9.34990 | 75412.014 | 96.50 |
| ^1A1 | 2 | 0.4658101 | 12.67534 | 102233.491 | 93.82 |
| ^1A1 | 3 | 0.6034607 | 16.42100 | 132444.314 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2691703 | 7.32450 | 59076.057 | 99.06 |
| ^3A1 | 2 | 0.3023327 | 8.22689 | 66354.349 | 98.91 |
| ^3A1 | 3 | 0.5396469 | 14.68454 | 118438.799 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2975778 | 8.09750 | 65310.768 | 95.93 |
| ^1B1 | 2 | 0.5010201 | 13.63345 | 109961.208 | 92.08 |
| ^1B1 | 3 | 0.6517402 | 17.73475 | 143040.441 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2189531 | 5.95802 | 48054.650 | 99.22 |
| ^3B1 | 2 | 0.4267831 | 11.61336 | 93668.053 | 97.96 |
| ^3B1 | 3 | 0.6179396 | 16.81499 | 135622.072 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2975778 | 8.09750 | 65310.768 | 95.93 |
| ^1B2 | 2 | 0.5010201 | 13.63345 | 109961.208 | 92.08 |
| ^1B2 | 3 | 0.6517402 | 17.73475 | 143040.441 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2189531 | 5.95802 | 48054.650 | 99.22 |
| ^3B2 | 2 | 0.4267831 | 11.61336 | 93668.053 | 97.96 |
| ^3B2 | 3 | 0.6179396 | 16.81499 | 135622.072 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3312500 | 9.01377 | 72700.975 | 95.90 |
| ^1A2 | 2 | 0.3436021 | 9.34989 | 75411.937 | 95.06 |
| ^1A2 | 3 | 0.8651700 | 23.54247 | 189882.869 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3023286 | 8.22678 | 66353.455 | 98.91 |
| ^3A2 | 2 | 0.3282319 | 8.93164 | 72038.578 | 98.63 |
| ^3A2 | 3 | 0.8629664 | 23.48251 | 189399.226 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7003628777
2 ^1A1 -112.5781552333
3 ^1A1 -112.4405045955
1 ^3A1 -112.7747949728
2 ^3A1 -112.7416326332
3 ^3A1 -112.5043184183
1 ^1B1 -112.7463875385
2 ^1B1 -112.5429451654
3 ^1B1 -112.3922250865
1 ^3B1 -112.8250121990
2 ^3B1 -112.6171822405
3 ^3B1 -112.4260256624
1 ^1B2 -112.7463875385
2 ^1B2 -112.5429451654
3 ^1B2 -112.3922250865
1 ^3B2 -112.8250121990
2 ^3B2 -112.6171822405
3 ^3B2 -112.4260256624
1 ^1A2 -112.7127152802
2 ^1A2 -112.7003632252
3 ^1A2 -112.1787952800
1 ^3A2 -112.7416367085
2 ^3A2 -112.7157333840
3 ^3A2 -112.1809989201
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0439652976
Total CCSD energy: -113.0358047588
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3204856 | 8.72086 | 70338.466 | 94.10 |
| ^1A1 | 2 | 0.4825343 | 13.13043 | 105904.043 | 93.09 |
| ^1A1 | 3 | 0.6061823 | 16.49506 | 133041.634 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2521464 | 6.86125 | 55339.729 | 98.97 |
| ^3A1 | 2 | 0.2870000 | 7.80967 | 62989.225 | 98.67 |
| ^3A1 | 3 | 0.5388806 | 14.66369 | 118270.623 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2952163 | 8.03324 | 64792.479 | 94.67 |
| ^1B1 | 2 | 0.4871664 | 13.25647 | 106920.654 | 79.77 |
| ^1B1 | 3 | 0.6379480 | 17.35945 | 140013.393 | 87.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2157422 | 5.87064 | 47349.946 | 98.94 |
| ^3B1 | 2 | 0.4252775 | 11.57239 | 93337.620 | 97.43 |
| ^3B1 | 3 | 0.5674345 | 15.44068 | 124537.486 | 16.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2952163 | 8.03324 | 64792.479 | 94.67 |
| ^1B2 | 2 | 0.4871664 | 13.25647 | 106920.654 | 79.77 |
| ^1B2 | 3 | 0.6379480 | 17.35945 | 140013.393 | 87.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2157422 | 5.87064 | 47349.946 | 98.94 |
| ^3B2 | 2 | 0.4252775 | 11.57239 | 93337.620 | 97.43 |
| ^3B2 | 3 | 0.5674345 | 15.44068 | 124537.486 | 16.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3158649 | 8.59512 | 69324.323 | 94.09 |
| ^1A2 | 2 | 0.3204858 | 8.72086 | 70338.494 | 91.40 |
| ^1A2 | 3 | 0.6714696 | 18.27162 | 147370.551 | 1.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2869944 | 7.80952 | 62987.992 | 98.67 |
| ^3A2 | 2 | 0.3072552 | 8.36084 | 67434.727 | 97.95 |
| ^3A2 | 3 | 0.6253445 | 17.01649 | 137247.261 | 1.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7153191252
2 ^1A1 -112.5532704277
3 ^1A1 -112.4296224652
1 ^3A1 -112.7836584000
2 ^3A1 -112.7488047293
3 ^3A1 -112.4969241470
1 ^1B1 -112.7405885012
2 ^1B1 -112.5486384079
3 ^1B1 -112.3978567952
1 ^3B1 -112.8200625269
2 ^3B1 -112.6105272663
3 ^3B1 -112.4683702161
1 ^1B2 -112.7405885012
2 ^1B2 -112.5486384079
3 ^1B2 -112.3978567952
1 ^3B2 -112.8200625269
2 ^3B2 -112.6105272663
3 ^3B2 -112.4683702161
1 ^1A2 -112.7199398994
2 ^1A2 -112.7153189941
3 ^1A2 -112.3643351138
1 ^3A2 -112.7488103470
2 ^3A2 -112.7285495332
3 ^3A2 -112.4104602188
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0358047588
Total CC3 energy: -113.0519055717
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3226668 | 8.78021 | 70817.187 | 92.99 |
| ^1A1 | 2 | 0.4767545 | 12.97315 | 104635.513 | 90.03 |
| ^1A1 | 3 | 0.5940142 | 16.16395 | 130371.037 | 87.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2586444 | 7.03807 | 56765.885 | 98.74 |
| ^3A1 | 2 | 0.2918295 | 7.94108 | 64049.172 | 98.35 |
| ^3A1 | 3 | 0.5289463 | 14.39336 | 116090.297 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2923486 | 7.95521 | 64163.104 | 93.41 |
| ^1B1 | 2 | 0.4703177 | 12.79800 | 103222.813 | 66.67 |
| ^1B1 | 3 | 0.6015907 | 16.37012 | 132033.892 | 23.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2131000 | 5.79874 | 46770.034 | 98.65 |
| ^3B1 | 2 | 0.4218475 | 11.47905 | 92584.813 | 95.07 |
| ^3B1 | 3 | 0.5075949 | 13.81236 | 111404.199 | 14.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2923486 | 7.95521 | 64163.104 | 93.41 |
| ^1B2 | 2 | 0.4703177 | 12.79800 | 103222.813 | 66.67 |
| ^1B2 | 3 | 0.6015907 | 16.37012 | 132033.892 | 23.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2131000 | 5.79874 | 46770.034 | 98.65 |
| ^3B2 | 2 | 0.4218475 | 11.47905 | 92584.813 | 95.07 |
| ^3B2 | 3 | 0.5075949 | 13.81236 | 111404.199 | 14.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3184533 | 8.66556 | 69892.426 | 92.59 |
| ^1A2 | 2 | 0.3226634 | 8.78012 | 70816.435 | 89.69 |
| ^1A2 | 3 | 0.5931115 | 16.13938 | 130172.922 | 1.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2918351 | 7.94124 | 64050.390 | 98.35 |
| ^3A2 | 2 | 0.3098476 | 8.43138 | 68003.686 | 97.47 |
| ^3A2 | 3 | 0.5437749 | 14.79687 | 119344.800 | 2.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7292387252
2 ^1A1 -112.5751510900
3 ^1A1 -112.4578914129
1 ^3A1 -112.7932611661
2 ^3A1 -112.7600760685
3 ^3A1 -112.5229592544
1 ^1B1 -112.7595569557
2 ^1B1 -112.5815878241
3 ^1B1 -112.4503148911
1 ^3B1 -112.8388056151
2 ^3B1 -112.6300581191
3 ^3B1 -112.5443106881
1 ^1B2 -112.7595569557
2 ^1B2 -112.5815878241
3 ^1B2 -112.4503148911
1 ^3B2 -112.8388056151
2 ^3B2 -112.6300581191
3 ^3B2 -112.5443106881
1 ^1A2 -112.7334522460
2 ^1A2 -112.7292421504
3 ^1A2 -112.4587940946
1 ^3A2 -112.7600705194
2 ^3A2 -112.7420579785
3 ^3A2 -112.5081306463
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 929.425 139.539
Date and time (Linux) : Wed Oct 9 14:42:37 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 minutes 30 seconds
Total wall time used in DALTON: 2 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 14:42:37 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink