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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 14:40:38 2019
Host name : nazare062.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 2.600
*******************************************************************
*********** 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 1.11448811 Isotope 1
6 : 0.00000000 0.00000000 -1.48551189 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 -1.4855118867
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.978754 0.000000 1.000000 0.000000
IC 12.978754 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38938.95 MHz ( 1.298863 cm-1)
@ Nuclear repulsion energy : 18.461538461538 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 0.00283359 0.00720226 0.02402414
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
-20.682953 -11.341883 -1.472234 -0.804846 -0.495529
-0.207457
Huckel EWMO eigenvalues for symmetry : 2
-0.676534 -0.346566
Huckel EWMO eigenvalues for symmetry : 3
-0.676534 -0.346566
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:38 2019
Host name : nazare062.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 -112.452040196 1.73D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004626
@ MULPOP C 0.55; O -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.600296298 8.44D-01 -1.48D-01 5 1 1 0
Virial theorem: -V/T = 2.014295
@ MULPOP C 0.00; O -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.633139864 3.33D-01 -3.28D-02 5 1 1 0
Virial theorem: -V/T = 2.005377
@ MULPOP C 0.37; O -0.37;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.638400215 5.79D-02 -5.26D-03 5 1 1 0
Virial theorem: -V/T = 2.008541
@ MULPOP C 0.32; O -0.32;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.638841615 1.92D-02 -4.41D-04 5 1 1 0
Virial theorem: -V/T = 2.008496
@ MULPOP C 0.31; O -0.31;
-----------------------------------------------------------------------------
@ 6 -112.638926167 1.07D-02 -8.46D-05 5 1 1 0
Virial theorem: -V/T = 2.008446
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 7 -112.638942777 1.06D-03 -1.66D-05 5 1 1 0
Virial theorem: -V/T = 2.008469
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 8 -112.638942956 9.68D-05 -1.79D-07 5 1 1 0
Virial theorem: -V/T = 2.008472
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 9 -112.638942957 7.23D-06 -1.35D-09 5 1 1 0
Virial theorem: -V/T = 2.008472
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 10 -112.638942957 1.08D-06 -5.85D-12 5 1 1 0
Virial theorem: -V/T = 2.008472
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 11 -112.638942957 2.91D-07 -8.53D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.638942957257 2.91D-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 -20.66509567 -11.45936234 -1.37116688 -0.78860257 -0.55671278
0.33713381 0.61635579 0.69625538 1.12009152 1.33191599
1.81347515 1.92221539 2.59447130 2.93301577 3.58126847
5.88957256
2 B1 -0.54438455 0.06534326 0.66138627 1.24018416 1.42965068
3.21242928
3 B2 -0.54438455 0.06534326 0.66138627 1.24018416 1.42965068
3.21242928
4 A2 1.33191599 2.93301577
E(LUMO) : 0.06534326 au (symmetry 3)
- E(HOMO) : -0.54438455 au (symmetry 2)
------------------------------------------
gap : 0.60972781 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.638942957257
@ Nuclear repulsion: 18.461538461538
@ Electronic energy: -131.100481418796
@ Final gradient norm: 0.000000291117
Date and time (Linux) : Wed Oct 9 14:40:38 2019
Host name : nazare062.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 0.9999 -0.0046 0.0189 -0.0026 -0.0555 -0.5940
2 C :s 0.0004 0.0012 0.3490 0.8464 0.4557 0.0830 -2.5359
3 C :s 0.0010 0.0025 -0.1200 -0.1696 0.1880 1.1055 3.5189
4 C :pz 0.0003 0.0032 0.2216 0.0601 -0.6945 0.3329 0.4863
5 C :pz 0.0005 -0.0014 -0.0834 -0.0684 0.1489 1.2900 -0.3995
6 C :dxx -0.0000 -0.0010 -0.0076 -0.0015 0.0053 -0.0046 -0.1664
7 C :dyy -0.0000 -0.0010 -0.0076 -0.0015 0.0053 -0.0046 -0.1664
8 C :dzz -0.0002 -0.0001 0.0232 0.0122 -0.0294 -0.0033 -0.1843
9 O :s 1.0004 0.0001 -0.0041 -0.0024 -0.0018 0.0534 -0.0190
10 O :s 0.0028 0.0010 0.8618 -0.4364 0.0610 -0.2278 -0.1428
11 O :s -0.0015 -0.0020 -0.0542 -0.0882 0.0601 -1.2423 -0.1284
12 O :pz -0.0018 -0.0004 -0.1391 -0.5163 0.5555 0.3697 -0.0988
13 O :pz 0.0018 0.0013 0.0289 0.0356 -0.0013 0.5636 0.0989
14 O :dxx -0.0006 0.0001 -0.0022 -0.0019 0.0016 0.0201 -0.0011
15 O :dyy -0.0006 0.0001 -0.0022 -0.0019 0.0016 0.0201 -0.0011
16 O :dzz -0.0005 -0.0001 0.0078 0.0132 -0.0102 0.0075 -0.0041
Orbital 8 9 10 11 12 13 14
1 C :s -0.2197 -0.1373 0.0000 0.0458 0.1114 0.2129 -0.0000
2 C :s -1.0910 -0.4622 0.0000 0.3332 -0.0129 2.7065 -0.0000
3 C :s 1.3380 -0.1372 -0.0000 -1.7764 -1.1187 -0.0120 -0.0000
4 C :pz -1.4626 -0.4794 0.0000 -0.5374 -0.1914 -0.1772 -0.0000
5 C :pz 1.7378 -0.0198 -0.0000 -0.9319 -0.6456 0.0273 0.0000
6 C :dxx -0.0745 0.0835 0.4973 0.0102 0.4713 -0.7064 0.0607
7 C :dyy -0.0745 0.0835 -0.4973 0.0102 0.4713 -0.7064 -0.0607
8 C :dzz 0.0741 -0.3093 0.0000 -0.2241 -0.5478 -0.9236 0.0000
9 O :s 0.0562 0.0931 0.0000 -0.7927 -0.0576 0.0936 -0.0000
10 O :s 0.3046 0.5774 0.0000 -3.0767 -0.0629 0.4342 -0.0000
11 O :s -0.8201 -0.1098 -0.0000 5.4969 1.2265 -0.3436 0.0000
12 O :pz -0.5674 0.9909 0.0000 0.2970 -0.9581 -0.3985 0.0000
13 O :pz 0.2377 -1.8687 -0.0000 -1.4419 0.4029 0.0711 -0.0000
14 O :dxx 0.0319 0.0415 0.0301 -0.1278 0.0031 0.0160 -0.5000
15 O :dyy 0.0319 0.0415 -0.0301 -0.1278 0.0031 0.0160 0.5000
16 O :dzz -0.0390 0.0332 -0.0000 -0.2400 -0.0095 0.0407 0.0000
Orbital 15
1 C :s 0.1183
2 C :s 0.4064
3 C :s 0.2111
4 C :pz 1.0211
5 C :pz 0.0425
6 C :dxx -0.0153
7 C :dyy -0.0153
8 C :dzz 0.4712
9 O :s 0.2957
10 O :s 1.0936
11 O :s -2.2778
12 O :pz 0.0931
13 O :pz 0.9019
14 O :dxx 0.3380
15 O :dyy 0.3380
16 O :dzz -0.6555
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3766 -0.7468 1.5458 -0.0006 -0.1454 0.1406
2 C :px 0.0095 -0.2840 -1.7972 -0.3105 0.3629 0.0959
3 C :dxz -0.0511 0.0113 0.0465 0.1429 1.0087 0.4613
4 O :px -0.8074 0.4752 0.0315 -1.4083 0.1733 0.0890
5 O :px -0.0318 0.1650 0.0978 1.7406 -0.6868 -0.3193
6 O :dxz 0.0239 0.0086 -0.0274 0.0087 -0.1401 1.0404
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3766 -0.7468 1.5458 -0.0006 -0.1454 0.1406
2 C :py 0.0095 -0.2840 -1.7972 -0.3105 0.3629 0.0959
3 C :dyz -0.0511 0.0113 0.0465 0.1429 1.0087 0.4613
4 O :py -0.8074 0.4752 0.0315 -1.4083 0.1733 0.0890
5 O :py -0.0318 0.1650 0.0978 1.7406 -0.6868 -0.3193
6 O :dyz 0.0239 0.0086 -0.0274 0.0087 -0.1401 1.0404
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9945 -0.1214
2 O :dxy -0.0601 1.0001
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:40:38 2019
Host name : nazare062.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 -20.6651
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4594
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 : -112.9756619304088190
Iter. 1: Coupled cluster CC2 energy : -112.9722410179056595
Iter. 2: Coupled cluster CC2 energy : -112.9908723534582862
Iter. 3: Coupled cluster CC2 energy : -113.0025148174989766
Iter. 4: Coupled cluster CC2 energy : -113.0019145850157116
Iter. 5: Coupled cluster CC2 energy : -113.0018297351799248
Iter. 6: Coupled cluster CC2 energy : -113.0019226311635379
Iter. 7: Coupled cluster CC2 energy : -113.0019077349364807
Iter. 8: Coupled cluster CC2 energy : -113.0019038572104364
Iter. 9: Coupled cluster CC2 energy : -113.0019041569572096
Iter. 10: Coupled cluster CC2 energy : -113.0019046507751881
Iter. 11: Coupled cluster CC2 energy : -113.0019047393753198
Iter. 12: Coupled cluster CC2 energy : -113.0019048366926597
Iter. 13: Coupled cluster CC2 energy : -113.0019048591278761
Iter. 14: Coupled cluster CC2 energy : -113.0019048671161102
CC2 energy converged to within 0.10D-07 is -113.001904867116
Final 2-norm of the CC vector function: 5.43500447D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6389429573
Total MP2 energy: -112.9756619304
Total CC2 energy: -113.0019048671
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 39
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 0.2639865030 7.1834381600
2 0.3486326419 9.4867767680
3 0.5708247228 15.5329308483
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.737918364092039
@@ 1 2 -112.653272225175968
@@ 1 3 -112.431080144329243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0256 %
Double Excitation Contribution : 4.9744 %
||T1||/||T2|| : 4.3707
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 | | 0.683184 |
| 3 3 | 1 1 | 39 | | -0.683184 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105843 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.105843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0964 %
Double Excitation Contribution : 8.9036 %
||T1||/||T2|| : 3.1987
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 | | 0.273845 |
| 2 2 | 1 1 | 34 | | 0.623881 |
| 3 3 | 1 1 | 39 | | 0.623881 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.111757 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.184951 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190889
Printed all double excitations greater than 0.059678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0435 %
Double Excitation Contribution : 5.9565 %
||T1||/||T2|| : 3.9735
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 | | 0.924993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | 0.050569 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.100502 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.100502 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.073163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048812
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 39
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 0.1946289975 5.2961244289
2 0.2254615521 6.1351209194
3 0.4704768236 12.8023256094
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.807275869632633
@@ 1 2 -112.776443314993159
@@ 1 3 -112.531428043494614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6562 %
Double Excitation Contribution (+/-): 0.8399 % / 0.5039 %
||T1||/||T2|| : 8.5683
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 | | 0.693101 |
| 3 3 | 1 1 | 39 | | 0.693101 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4139 %
Double Excitation Contribution (+/-): 0.2917 % / 1.2945 %
||T1||/||T2|| : 7.8769
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 | | 0.694127 |
| 3 3 | 1 1 | 39 | | -0.694127 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.084016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6480 %
Double Excitation Contribution (+/-): 0.4339 % / 0.9180 %
||T1||/||T2|| : 8.5420
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 | | 0.953772 |
| 1 1 | 3 3 | 25 | | -0.260027 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.034420 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043558 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.034420 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023255
*******************************************************************************
--------------------------
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 0.2499267864 6.8008538079
2 0.4640046624 12.6262091432
3 0.5514953528 15.0069519360
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.751978080759670
@@ 2 2 -112.537900204737525
@@ 2 3 -112.450409514282072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7544 %
Double Excitation Contribution : 5.2456 %
||T1||/||T2|| : 4.2501
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 | | 0.955080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.060637 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102179 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.053330 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.122303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5009 %
Double Excitation Contribution : 10.4991 %
||T1||/||T2|| : 2.9197
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 | | 0.906123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.071506 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.067809 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190562 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.151770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.189210
Printed all double excitations greater than 0.064805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9182 %
Double Excitation Contribution : 5.0818 %
||T1||/||T2|| : 4.3218
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 | | 0.941885 |
| 1 2 | 3 1 | 18 | | -0.200193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.123547 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102433 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.050522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045086
*******************************************************************************
--------------------------
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 0.1882464583 5.1224467019
2 0.3764143223 10.2427547467
3 0.5095976882 13.8668584861
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.813658408856256
@@ 2 2 -112.625490544798325
@@ 2 3 -112.492307178916235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9182 %
Double Excitation Contribution (+/-): 0.3198 % / 0.7620 %
||T1||/||T2|| : 9.5622
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 | | 0.976091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033168 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043333 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4332 %
Double Excitation Contribution (+/-): 0.6966 % / 1.8702 %
||T1||/||T2|| : 6.1611
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 | | 0.964920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.032805 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.036446 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053243 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.051827 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.068511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5984 %
Double Excitation Contribution (+/-): 0.3542 % / 1.0473 %
||T1||/||T2|| : 8.3875
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 | | 0.953285 |
| 1 2 | 3 1 | 18 | | -0.248557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.054402 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.041761 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.048545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
*******************************************************************************
--------------------------
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 0.2499267864 6.8008538079
2 0.4640046624 12.6262091432
3 0.5514953528 15.0069519360
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.751978080759670
@@ 3 2 -112.537900204737539
@@ 3 3 -112.450409514282057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7544 %
Double Excitation Contribution : 5.2456 %
||T1||/||T2|| : 4.2501
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 | | 0.955080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.060637 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.122303 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.053330 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5009 %
Double Excitation Contribution : 10.4991 %
||T1||/||T2|| : 2.9197
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 | | 0.906123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.071506 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.067809 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.151770 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.190562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.189210
Printed all double excitations greater than 0.064805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9182 %
Double Excitation Contribution : 5.0818 %
||T1||/||T2|| : 4.3218
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 | | 0.941885 |
| 1 3 | 3 1 | 20 | | -0.200193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102433 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.123547 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.050522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045086
*******************************************************************************
--------------------------
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 0.1882464583 5.1224467019
2 0.3764143223 10.2427547467
3 0.5095976882 13.8668584861
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.813658408856256
@@ 3 2 -112.625490544798339
@@ 3 3 -112.492307178916235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9182 %
Double Excitation Contribution (+/-): 0.3198 % / 0.7620 %
||T1||/||T2|| : 9.5622
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 | | 0.976091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032907 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043333 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4332 %
Double Excitation Contribution (+/-): 0.6966 % / 1.8702 %
||T1||/||T2|| : 6.1611
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 | | 0.964920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.036446 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.068511 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.053243 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.051827 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.032805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5984 %
Double Excitation Contribution (+/-): 0.3542 % / 1.0473 %
||T1||/||T2|| : 8.3875
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 | | 0.953285 |
| 1 3 | 3 1 | 20 | | -0.248557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.048545 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.054402 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.041761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.2518608326 6.8534818843
2 0.2639877463 7.1834719900
3 0.8113836487 22.0788722068
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.750044034480453
@@ 4 2 -112.737917120863770
@@ 4 3 -112.190521218405280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9612 %
Double Excitation Contribution : 6.0388 %
||T1||/||T2|| : 3.9446
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 | | -0.679036 |
| 3 2 | 1 1 | 7 | | 0.679046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.094238 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.094237 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.094237 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.094236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7539 %
Double Excitation Contribution : 7.2461 %
||T1||/||T2|| : 3.5778
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 | | 0.674967 |
| 3 2 | 1 1 | 7 | | 0.674970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.108364 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.100773 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.100772 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.053837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8621 %
Double Excitation Contribution : 11.1379 %
||T1||/||T2|| : 2.8246
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 | | 0.657409 |
| 3 2 | 2 1 | 8 | | 0.657435 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.132673 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.133748 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.132669 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.133743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188533
Printed all double excitations greater than 0.066747
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.2254586399 6.1350416738
2 0.2484682932 6.7611661890
3 0.8120563036 22.0971760783
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.776446227213924
@@ 4 2 -112.753436573963754
@@ 4 3 -112.189848563484148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4138 %
Double Excitation Contribution (+/-): 0.2917 % / 1.2945 %
||T1||/||T2|| : 7.8767
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 | | 0.694122 |
| 3 2 | 1 1 | 7 | | 0.694133 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.043933 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040085 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040073 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.043938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0304 %
Double Excitation Contribution (+/-): 0.3213 % / 1.6483 %
||T1||/||T2|| : 7.0549
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 | | 0.693612 |
| 3 2 | 1 1 | 7 | | -0.693595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.051802 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044033 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044036 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5075 %
Double Excitation Contribution (+/-): 0.8345 % / 2.6580 %
||T1||/||T2|| : 5.2567
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 | | 0.685730 |
| 3 2 | 2 1 | 8 | | 0.685710 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.065463 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.045939 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.066019 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.045940 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.065465 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.066021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037377
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 : -113.0019048671161102
Iter. 1: Coupled cluster CCSD energy : -112.9458402689984808
Iter. 2: Coupled cluster CCSD energy : -112.9644637576226103
Iter. 3: Coupled cluster CCSD energy : -112.9704759072060796
Iter. 4: Coupled cluster CCSD energy : -112.9709304659027396
Iter. 5: Coupled cluster CCSD energy : -112.9708227851859874
Iter. 6: Coupled cluster CCSD energy : -112.9706717990118392
Iter. 7: Coupled cluster CCSD energy : -112.9706189004750456
Iter. 8: Coupled cluster CCSD energy : -112.9706127818488568
Iter. 9: Coupled cluster CCSD energy : -112.9706094090821722
Iter. 10: Coupled cluster CCSD energy : -112.9706104173996550
Iter. 11: Coupled cluster CCSD energy : -112.9706096815807115
Iter. 12: Coupled cluster CCSD energy : -112.9706096068294556
Iter. 13: Coupled cluster CCSD energy : -112.9706095952579119
Iter. 14: Coupled cluster CCSD energy : -112.9706095890470294
CCSD energy converged to within 0.10D-07 is -112.970609589047
Final 2-norm of the CC vector function: 1.10519427D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6389429573
Total RSTAR energy: -113.0019048671
Total CCSD energy: -112.9706095890
+--------------------------------------------+
! 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 0.2279395600 6.2025509449
2 0.3720527839 10.1240712490
3 0.5802556626 15.7895597762
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.742670029006675
@@ 1 2 -112.598556805148831
@@ 1 3 -112.390353926402639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8204 %
Double Excitation Contribution : 7.1796 %
||T1||/||T2|| : 3.5956
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 | | 0.674985 |
| 3 3 | 1 1 | 39 | | -0.674985 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.136366 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.136366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192687
Printed all double excitations greater than 0.053590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7746 %
Double Excitation Contribution : 8.2254 %
||T1||/||T2|| : 3.3403
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 | | 0.347142 |
| 1 1 | 3 3 | 25 | | -0.202145 |
| 2 2 | 1 1 | 34 | | 0.602345 |
| 3 3 | 1 1 | 39 | | 0.602345 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.123268 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.120018 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.123268 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.086390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2743 %
Double Excitation Contribution : 16.7257 %
||T1||/||T2|| : 2.2313
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 | | 0.836771 |
| 2 2 | 1 1 | 34 | | -0.208610 |
| 3 3 | 1 1 | 39 | | -0.208610 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.090404 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.090404 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.167605 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.167605 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.094827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.182510
Printed all double excitations greater than 0.081794
--------------------------
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 0.1664403200 4.5290714959
2 0.1986145988 5.4045781577
3 0.4644694017 12.6388553429
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.804169269034901
@@ 1 2 -112.771994990244764
@@ 1 3 -112.506140187365531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.6744 % / 0.5897 %
||T1||/||T2|| : 8.8378
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 | | 0.693194 |
| 3 3 | 1 1 | 39 | | 0.693194 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.063158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3110 %
Double Excitation Contribution (+/-): 0.1876 % / 1.5014 %
||T1||/||T2|| : 7.6294
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 | | 0.693754 |
| 3 3 | 1 1 | 39 | | -0.693754 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.090620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2179 %
Double Excitation Contribution (+/-): 0.2514 % / 1.5308 %
||T1||/||T2|| : 7.4238
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 | | 0.943363 |
| 1 1 | 3 3 | 25 | | -0.287769 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043640 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043640 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.035110 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.035110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026699
*******************************************************************************
--------------------------
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 0.2421351968 6.5888338709
2 0.4347588732 11.8303907381
3 0.5235481837 14.2464707804
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.728474392246767
@@ 2 2 -112.535850715817418
@@ 2 3 -112.447061405299962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5221 %
Double Excitation Contribution : 5.4779 %
||T1||/||T2|| : 4.1539
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 | | 0.953489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064716 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080982 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052911 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.120457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194445
Printed all double excitations greater than 0.046810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0485 %
Double Excitation Contribution : 33.9515 %
||T1||/||T2|| : 1.3948
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 | | -0.183098 |
| 2 1 | 1 2 | 6 | | 0.777855 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.423662 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.186807 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.250745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.162540
Printed all double excitations greater than 0.116536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7732 %
Double Excitation Contribution : 13.2268 %
||T1||/||T2|| : 2.5613
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 | | 0.892754 |
| 1 2 | 3 1 | 18 | | -0.230652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.144770 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.087118 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.080889 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.175267 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.106151 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.129908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072737
*******************************************************************************
--------------------------
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 0.1773085851 4.8248120328
2 0.3673564284 9.9962769163
3 0.4688313652 12.7575504083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.793301003948287
@@ 2 2 -112.603253160604964
@@ 2 3 -112.501778223842337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7496 %
Double Excitation Contribution (+/-): 0.2113 % / 1.0391 %
||T1||/||T2|| : 8.8868
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 | | 0.974692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026331 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043662 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.027201 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.024499 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.030917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9549 %
Double Excitation Contribution (+/-): 0.4233 % / 3.6218 %
||T1||/||T2|| : 4.8704
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 | | 0.954006 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049168 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.050100 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.107457 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.046054 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.097368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4796 %
Double Excitation Contribution (+/-): 4.5178 % / 26.0026 %
||T1||/||T2|| : 1.5088
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 | | 0.783984 |
| 1 2 | 3 1 | 18 | | -0.240006 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.126750 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.288192 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.184977 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.145011 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.340168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.166709
Printed all double excitations greater than 0.110490
*******************************************************************************
--------------------------
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 0.2421351968 6.5888338709
2 0.4347588732 11.8303907381
3 0.5235481837 14.2464707804
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.728474392246767
@@ 3 2 -112.535850715817418
@@ 3 3 -112.447061405299976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5221 %
Double Excitation Contribution : 5.4779 %
||T1||/||T2|| : 4.1539
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 | | 0.953489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064716 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.120457 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052911 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194445
Printed all double excitations greater than 0.046810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0485 %
Double Excitation Contribution : 33.9515 %
||T1||/||T2|| : 1.3948
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 | | -0.183098 |
| 3 1 | 1 2 | 6 | | 0.777855 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.186807 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.423662 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.250745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.162540
Printed all double excitations greater than 0.116536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7732 %
Double Excitation Contribution : 13.2268 %
||T1||/||T2|| : 2.5613
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 | | 0.892754 |
| 1 3 | 3 1 | 20 | | -0.230652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.087118 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.144770 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.080889 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.129908 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.106151 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.175267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072737
*******************************************************************************
--------------------------
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 0.1773085851 4.8248120328
2 0.3673564284 9.9962769163
3 0.4688313652 12.7575504083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.793301003948287
@@ 3 2 -112.603253160604950
@@ 3 3 -112.501778223842351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7496 %
Double Excitation Contribution (+/-): 0.2113 % / 1.0391 %
||T1||/||T2|| : 8.8868
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 | | 0.974692 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043662 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.027201 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.030917 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026331 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.024499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9549 %
Double Excitation Contribution (+/-): 0.4233 % / 3.6218 %
||T1||/||T2|| : 4.8704
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 | | 0.954006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049168 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.107457 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.050100 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.097368 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.046054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4796 %
Double Excitation Contribution (+/-): 4.5178 % / 26.0026 %
||T1||/||T2|| : 1.5088
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 | | 0.783984 |
| 1 3 | 3 1 | 20 | | -0.240006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.126750 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.288192 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.184977 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.340168 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.145011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.166709
Printed all double excitations greater than 0.110490
*******************************************************************************
--------------------------
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 0.2242719838 6.1027511187
2 0.2279374174 6.2024926404
3 0.5812223440 15.8158645152
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.746337605249209
@@ 4 2 -112.742672171657190
@@ 4 3 -112.389387245004187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2674 %
Double Excitation Contribution : 7.7326 %
||T1||/||T2|| : 3.4543
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 | | -0.672805 |
| 3 2 | 1 1 | 7 | | 0.672805 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.113551 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.113551 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.113551 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.113551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.192112
Printed all double excitations greater than 0.055615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2752 %
Double Excitation Contribution : 10.7248 %
||T1||/||T2|| : 2.8852
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 | | 0.661969 |
| 3 2 | 1 1 | 7 | | 0.661969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.139759 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127724 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127724 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188971
Printed all double excitations greater than 0.065497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8186 %
Double Excitation Contribution : 99.1814 %
||T1||/||T2|| : 0.0909
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 | | 0.027148 |
| 3 2 | 1 1 | 7 | | 0.027148 |
| 4 1 | 1 3 | 5 | | -0.079711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.218685 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.945008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.018096
Printed all double excitations greater than 0.199180
*******************************************************************************
--------------------------
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 0.1986174714 5.4046563240
2 0.2160297585 5.8784687590
3 0.5337834671 14.5249870072
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.771992117687702
@@ 4 2 -112.754579830557631
@@ 4 3 -112.436826121984041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3112 %
Double Excitation Contribution (+/-): 0.1876 % / 1.5012 %
||T1||/||T2|| : 7.6298
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 | | 0.693754 |
| 3 2 | 1 1 | 7 | | 0.693754 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050953 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039657 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039657 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5432 %
Double Excitation Contribution (+/-): 0.1890 % / 2.2678 %
||T1||/||T2|| : 6.3011
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 | | 0.691843 |
| 3 2 | 1 1 | 7 | | -0.691843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.064820 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.046835 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046835 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7607 %
Double Excitation Contribution (+/-): 7.2466 % / 91.9927 %
||T1||/||T2|| : 0.0876
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 | | 0.060928 |
| 3 2 | 1 1 | 7 | | -0.060928 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.222239 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.253785 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.903910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.017444
Printed all double excitations greater than 0.199238
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 : -112.9706095890470294
Iter. 1: Coupled cluster CC3 energy : -113.0005378086879944
Iter. 2: Coupled cluster CC3 energy : -112.9959258054477829
Iter. 3: Coupled cluster CC3 energy : -112.9973496747147834
Iter. 4: Coupled cluster CC3 energy : -112.9978152158609106
Iter. 5: Coupled cluster CC3 energy : -112.9978046238210680
Iter. 6: Coupled cluster CC3 energy : -112.9978400424136709
Iter. 7: Coupled cluster CC3 energy : -112.9978395807513749
Iter. 8: Coupled cluster CC3 energy : -112.9978405073700714
Iter. 9: Coupled cluster CC3 energy : -112.9978404366550819
Iter. 10: Coupled cluster CC3 energy : -112.9978404233151110
Iter. 11: Coupled cluster CC3 energy : -112.9978404483779713
Iter. 12: Coupled cluster CC3 energy : -112.9978404632877300
Iter. 13: Coupled cluster CC3 energy : -112.9978404702420676
CC3 energy converged to within 0.10D-07 is -112.997840470242
Final 2-norm of the CC vector function: 4.48233394D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6389429573
Total RSTAR energy: -112.9706095890
Total CC3 energy: -112.9978404702
+--------------------------------------------+
! 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= 0.580256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347114912 6.3868245650
2 0.3700369406 10.0692173612
3 0.5296153112 14.4115657179
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.763128979061847
@@ 1 2 -112.627803529691633
@@ 1 3 -112.468225158993320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2162 %
Double Excitation Contribution : 9.7838 %
||T1||/||T2|| : 3.0366
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 | | 0.665592 |
| 3 3 | 1 1 | 39 | | -0.665592 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166557 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.166557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189964
Printed all double excitations greater than 0.062558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4418 %
Double Excitation Contribution : 16.5582 %
||T1||/||T2|| : 2.2448
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 | | 0.351584 |
| 1 1 | 3 3 | 25 | | -0.198144 |
| 2 2 | 1 1 | 34 | | 0.565966 |
| 3 3 | 1 1 | 39 | | 0.565966 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.181244 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.201160 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.181244 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.135064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.182693
Printed all double excitations greater than 0.081384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6807 %
Double Excitation Contribution : 80.3193 %
||T1||/||T2|| : 0.4950
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 | | 0.429817 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.508451 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.508389 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.344036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9056
Printed all single excitations greater than 0.088726
Printed all double excitations greater than 0.179242
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= 0.529615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234977 6.394043
2 0.369446 10.053135
3 0.531628 14.466338
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= 0.531628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234974 6.393961
2 0.369464 10.053624
3 0.531549 14.464191
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.466291199509598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3606 %
Double Excitation Contribution : 9.6394 %
||T1||/||T2|| : 3.0617
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 | | 0.666141 |
| 3 3 | 1 1 | 39 | | -0.666137 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164828 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.164834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0911 %
Double Excitation Contribution : 15.9089 %
||T1||/||T2|| : 2.2991
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 | | 0.349580 |
| 1 1 | 3 3 | 25 | | -0.197905 |
| 2 2 | 1 1 | 34 | | 0.569568 |
| 3 3 | 1 1 | 39 | | 0.569569 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.177519 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.193688 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.177519 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.134270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.183402
Printed all double excitations greater than 0.079772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9451 %
Double Excitation Contribution : 80.0549 %
||T1||/||T2|| : 0.4991
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 | | 0.432843 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.517654 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.516552 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.318501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.089320
Printed all double excitations greater than 0.178947
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= 0.369464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235738 6.414757
2 0.368376 10.024015
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= 0.368376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235739 6.414797
2 0.368373 10.023935
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.629467612570735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7404 %
Double Excitation Contribution : 9.2596 %
||T1||/||T2|| : 3.1304
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 | | 0.667572 |
| 3 3 | 1 1 | 39 | | -0.667572 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.160271 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.160271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190516
Printed all double excitations greater than 0.060859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6779 %
Double Excitation Contribution : 14.3221 %
||T1||/||T2|| : 2.4459
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 | | 0.344844 |
| 1 1 | 3 3 | 25 | | -0.197261 |
| 2 2 | 1 1 | 34 | | 0.578200 |
| 3 3 | 1 1 | 39 | | 0.578200 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.167881 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.175278 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.167881 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.131324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.185125
Printed all double excitations greater than 0.075689
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236310 6.430332
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236310 6.430313
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.761530825706359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9916 %
Double Excitation Contribution : 9.0084 %
||T1||/||T2|| : 3.1782
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 | | 0.668518 |
| 3 3 | 1 1 | 39 | | -0.668518 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.157231 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.157231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190779
Printed all double excitations greater than 0.060028
--------------------------
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= 0.464469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808050346 4.9199552641
2 0.2100869590 5.7167569581
3 0.4547440564 12.3742152357
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.817035435625243
@@ 1 2 -112.787753511268861
@@ 1 3 -112.543096413847977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1477 %
Double Excitation Contribution (+/-): 1.1918 % / 0.6605 %
||T1||/||T2|| : 7.2792
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 | | 0.691323 |
| 3 3 | 1 1 | 39 | | 0.691323 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.090979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4886 %
Double Excitation Contribution (+/-): 0.1992 % / 2.3122 %
||T1||/||T2|| : 6.2304
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 | | 0.690986 |
| 3 3 | 1 1 | 39 | | -0.690986 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.121259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5684 %
Double Excitation Contribution (+/-): 0.3052 % / 2.1265 %
||T1||/||T2|| : 6.3344
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 | | 0.942975 |
| 1 1 | 3 3 | 25 | | -0.272664 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.050133 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.050133 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046847 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.032155 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046847 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.032155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031187
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= 0.454744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180771 4.919023
2 0.210087 5.716766
3 0.454826 12.376456
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.543014084983142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1552 %
Double Excitation Contribution (+/-): 1.1846 % / 0.6602 %
||T1||/||T2|| : 7.2942
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 | | 0.691350 |
| 3 3 | 1 1 | 39 | | 0.691350 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.090633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4980 %
Double Excitation Contribution (+/-): 0.1990 % / 2.3029 %
||T1||/||T2|| : 6.2425
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 | | 0.691021 |
| 3 3 | 1 1 | 39 | | -0.691021 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.120928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5705 %
Double Excitation Contribution (+/-): 0.3047 % / 2.1248 %
||T1||/||T2|| : 6.3372
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 | | 0.942993 |
| 1 1 | 3 3 | 25 | | -0.272668 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.050093 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.050093 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046822 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.032144 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046822 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.032144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197556
Printed all double excitations greater than 0.031174
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= 0.210087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180152 4.902191
2 0.210172 5.719073
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.787668381863540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3031 %
Double Excitation Contribution (+/-): 1.0407 % / 0.6562 %
||T1||/||T2|| : 7.6112
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 | | 0.691887 |
| 3 3 | 1 1 | 39 | | 0.691887 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.083277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6915 %
Double Excitation Contribution (+/-): 0.1978 % / 2.1107 %
||T1||/||T2|| : 6.5053
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 | | 0.691740 |
| 3 3 | 1 1 | 39 | | -0.691740 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.113747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030387
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180093 4.900591
Converged root to diff. 0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.817747044146813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3164 %
Double Excitation Contribution (+/-): 1.0279 % / 0.6557 %
||T1||/||T2|| : 7.6418
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 | | 0.691934 |
| 3 3 | 1 1 | 39 | | 0.691934 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025951
*******************************************************************************
--------------------------
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= 0.523548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405196233 6.5448718801
2 0.3992564279 10.8643200573
3 0.5038576656 13.7106645257
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.757320846924472
@@ 2 2 -112.598584042364337
@@ 2 3 -112.493982804643608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4408 %
Double Excitation Contribution : 7.5592 %
||T1||/||T2|| : 3.4970
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 | | 0.946637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071726 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110104 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057149 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.153884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2966 %
Double Excitation Contribution : 55.7034 %
||T1||/||T2|| : 0.8918
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 | | 0.648486 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.550521 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.268092 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.346078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.133111
Printed all double excitations greater than 0.149269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0763 %
Double Excitation Contribution : 67.9237 %
||T1||/||T2|| : 0.6872
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 | | 0.466947 |
| 1 2 | 3 1 | 18 | | -0.117913 |
| 2 1 | 1 2 | 6 | | -0.287121 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.595644 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.185411 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.450117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.113272
Printed all double excitations greater than 0.164832
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= 0.503858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240646 6.548318
2 0.399797 10.879040
3 0.504445 13.726644
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= 0.504445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240642 6.548212
2 0.399779 10.878546
3 0.504431 13.726259
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.493409727655006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4805 %
Double Excitation Contribution : 7.5195 %
||T1||/||T2|| : 3.5070
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 | | 0.946804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071665 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109556 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057125 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.153334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4863 %
Double Excitation Contribution : 55.5137 %
||T1||/||T2|| : 0.8952
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 | | 0.649780 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.549408 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.266690 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.346005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.133396
Printed all double excitations greater than 0.149015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6353 %
Double Excitation Contribution : 67.3647 %
||T1||/||T2|| : 0.6960
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 | | 0.475485 |
| 1 2 | 3 1 | 18 | | -0.120202 |
| 2 1 | 1 2 | 6 | | -0.282099 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.593375 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.186155 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.446076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.114255
Printed all double excitations greater than 0.164152
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= 0.399779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241297 6.566028
2 0.402441 10.950968
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= 0.402441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241281 6.565595
2 0.402376 10.949205
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.595464583128020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6628 %
Double Excitation Contribution : 7.3372 %
||T1||/||T2|| : 3.5538
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 | | 0.947553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071378 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107010 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057017 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.150758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4231 %
Double Excitation Contribution : 54.5769 %
||T1||/||T2|| : 0.9123
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 | | 0.656077 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.543958 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.260240 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.345027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.134793
Printed all double excitations greater than 0.147752
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242218 6.591081
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242213 6.590949
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.755627551309416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8946 %
Double Excitation Contribution : 7.1054 %
||T1||/||T2|| : 3.6158
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 | | 0.948482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.070958 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103757 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056838 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.147410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192764
Printed all double excitations greater than 0.053312
*******************************************************************************
--------------------------
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= 0.468831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745736417 4.7503904382
2 0.3545545809 9.6479209255
3 0.4113949670 11.1946265095
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.823266828504785
@@ 2 2 -112.643285889295527
@@ 2 3 -112.586445503227651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1889 %
Double Excitation Contribution (+/-): 0.3131 % / 1.4981 %
||T1||/||T2|| : 7.3630
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 | | 0.969885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036655 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057028 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032851 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.032559 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6847 %
Double Excitation Contribution (+/-): 1.7648 % / 10.5505 %
||T1||/||T2|| : 2.6683
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 | | 0.899324 |
| 2 1 | 1 3 | 11 | | -0.197941 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.084763 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.120044 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.189239 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.073067 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.204626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187280
Printed all double excitations greater than 0.070186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5252 %
Double Excitation Contribution (+/-): 10.3563 % / 55.1185 %
||T1||/||T2|| : 0.7262
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 | | 0.168547 |
| 2 1 | 1 2 | 6 | | 0.537849 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.462082 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.290208 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.507567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.117516
Printed all double excitations greater than 0.161833
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= 0.411395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175058 4.763572
2 0.355417 9.671388
3 0.413072 11.240262
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= 0.413072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175046 4.763250
2 0.355396 9.670815
3 0.413028 11.239059
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.584812636357242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.3095 % / 1.4821 %
||T1||/||T2|| : 7.4038
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 | | 0.970117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036240 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.056571 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032514 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.032370 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1072 %
Double Excitation Contribution (+/-): 1.6652 % / 10.2277 %
||T1||/||T2|| : 2.7218
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 | | 0.902670 |
| 2 1 | 1 3 | 11 | | -0.192689 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.083037 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.116315 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.185671 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.072636 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.201345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187731
Printed all double excitations greater than 0.068972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0360 %
Double Excitation Contribution (+/-): 10.4970 % / 55.4670 %
||T1||/||T2|| : 0.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.173550 |
| 2 1 | 1 2 | 6 | | 0.531377 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.461022 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.292269 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.510948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.116681
Printed all double excitations greater than 0.162436
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= 0.355396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175506 4.775751
2 0.356200 9.692703
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= 0.356200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175501 4.775629
2 0.356203 9.692773
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.641637619216652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution (+/-): 0.3064 % / 1.4671 %
||T1||/||T2|| : 7.4423
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 | | 0.970333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035854 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.056132 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032214 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.032186 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4911 %
Double Excitation Contribution (+/-): 1.5780 % / 9.9309 %
||T1||/||T2|| : 2.7729
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 | | 0.905646 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.081457 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.112956 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.182416 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.072190 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.198222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.188139
Printed all double excitations greater than 0.067850
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176792 4.810759
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176786 4.810605
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.821053984747635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2783 %
Double Excitation Contribution (+/-): 0.2978 % / 1.4240 %
||T1||/||T2|| : 7.5552
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 | | 0.970917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.034812 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.054922 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031301 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.031639 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026243
*******************************************************************************
--------------------------
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= 0.523548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405196233 6.5448718801
2 0.3992564279 10.8643200573
3 0.5038576656 13.7106645257
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.757320846924472
@@ 3 2 -112.598584042364337
@@ 3 3 -112.493982804643608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4408 %
Double Excitation Contribution : 7.5592 %
||T1||/||T2|| : 3.4970
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 | | 0.946637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071726 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.153884 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057149 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.110104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2966 %
Double Excitation Contribution : 55.7034 %
||T1||/||T2|| : 0.8918
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 | | 0.648486 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.268092 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.550521 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.346078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.133111
Printed all double excitations greater than 0.149269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0763 %
Double Excitation Contribution : 67.9237 %
||T1||/||T2|| : 0.6872
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 | | 0.466947 |
| 1 3 | 3 1 | 20 | | -0.117913 |
| 3 1 | 1 2 | 6 | | -0.287121 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.450117 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.185411 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.595644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.113272
Printed all double excitations greater than 0.164832
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= 0.503858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240646 6.548318
2 0.399797 10.879040
3 0.504445 13.726644
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= 0.504445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240642 6.548212
2 0.399779 10.878546
3 0.504431 13.726259
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.493409727655006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4805 %
Double Excitation Contribution : 7.5195 %
||T1||/||T2|| : 3.5070
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 | | 0.946804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071665 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.153334 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057125 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4863 %
Double Excitation Contribution : 55.5137 %
||T1||/||T2|| : 0.8952
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 | | 0.649780 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.266690 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.549408 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.346005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.133396
Printed all double excitations greater than 0.149015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6353 %
Double Excitation Contribution : 67.3647 %
||T1||/||T2|| : 0.6960
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 | | 0.475485 |
| 1 3 | 3 1 | 20 | | -0.120202 |
| 3 1 | 1 2 | 6 | | -0.282099 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.446076 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.186155 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.593375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.114255
Printed all double excitations greater than 0.164152
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= 0.399779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241297 6.566028
2 0.402441 10.950968
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= 0.402441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241281 6.565595
2 0.402376 10.949205
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.595464583128020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6628 %
Double Excitation Contribution : 7.3372 %
||T1||/||T2|| : 3.5538
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 | | 0.947553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071378 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.150758 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057017 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4231 %
Double Excitation Contribution : 54.5769 %
||T1||/||T2|| : 0.9123
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 | | 0.656077 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.260240 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.543958 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.345027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.134793
Printed all double excitations greater than 0.147752
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242218 6.591081
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242213 6.590949
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.755627551309416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8946 %
Double Excitation Contribution : 7.1054 %
||T1||/||T2|| : 3.6158
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 | | 0.948482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.070958 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.147410 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056838 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192764
Printed all double excitations greater than 0.053312
*******************************************************************************
--------------------------
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= 0.468831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1745736417 4.7503904382
2 0.3545545809 9.6479209255
3 0.4113949670 11.1946265095
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.823266828504799
@@ 3 2 -112.643285889295527
@@ 3 3 -112.586445503227651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1889 %
Double Excitation Contribution (+/-): 0.3131 % / 1.4981 %
||T1||/||T2|| : 7.3630
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 | | 0.969885 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057028 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032851 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046687 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036655 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.032559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6847 %
Double Excitation Contribution (+/-): 1.7648 % / 10.5505 %
||T1||/||T2|| : 2.6683
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 | | 0.899324 |
| 3 1 | 1 3 | 11 | | -0.197941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.084763 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.189239 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.120044 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.204626 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.073067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187280
Printed all double excitations greater than 0.070186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5252 %
Double Excitation Contribution (+/-): 10.3563 % / 55.1185 %
||T1||/||T2|| : 0.7262
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 | | 0.168547 |
| 3 1 | 1 2 | 6 | | 0.537849 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.462082 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.290208 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.507567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.117516
Printed all double excitations greater than 0.161833
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= 0.411395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175058 4.763572
2 0.355417 9.671388
3 0.413072 11.240262
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= 0.413072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175046 4.763250
2 0.355396 9.670815
3 0.413028 11.239059
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.584812636357242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.3095 % / 1.4821 %
||T1||/||T2|| : 7.4038
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 | | 0.970117 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.056571 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032514 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046269 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036240 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.032370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1072 %
Double Excitation Contribution (+/-): 1.6652 % / 10.2277 %
||T1||/||T2|| : 2.7218
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 | | 0.902670 |
| 3 1 | 1 3 | 11 | | -0.192689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.083037 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.185671 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.116315 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.201345 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.072636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187731
Printed all double excitations greater than 0.068972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0360 %
Double Excitation Contribution (+/-): 10.4970 % / 55.4670 %
||T1||/||T2|| : 0.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.173550 |
| 3 1 | 1 2 | 6 | | 0.531377 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.461022 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.292269 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.510948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.116681
Printed all double excitations greater than 0.162436
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= 0.355396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175506 4.775751
2 0.356200 9.692703
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= 0.356200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175501 4.775629
2 0.356203 9.692773
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.641637619216667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution (+/-): 0.3064 % / 1.4671 %
||T1||/||T2|| : 7.4423
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 | | 0.970333 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.056132 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032214 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045878 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035854 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.032186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4911 %
Double Excitation Contribution (+/-): 1.5780 % / 9.9309 %
||T1||/||T2|| : 2.7729
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 | | 0.905646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.081457 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.182416 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.112956 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.198222 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.072190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.188139
Printed all double excitations greater than 0.067850
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176792 4.810759
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176786 4.810605
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.821053984747635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2783 %
Double Excitation Contribution (+/-): 0.2978 % / 1.4240 %
||T1||/||T2|| : 7.5552
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 | | 0.970917 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.054922 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031301 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044707 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.034812 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.031639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026243
*******************************************************************************
--------------------------
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= 0.581222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2317603840 6.3065208531
2 0.2347043695 6.3866307738
3 0.5012166930 13.6388000069
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.766080086264296
@@ 4 2 -112.763136100758814
@@ 4 3 -112.496623777197399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2449 %
Double Excitation Contribution : 11.7551 %
||T1||/||T2|| : 2.7399
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 | | -0.658062 |
| 3 2 | 1 1 | 7 | | 0.658062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.147033 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.147033 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.147033 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.147033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187877
Printed all double excitations greater than 0.068572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2024 %
Double Excitation Contribution : 14.7976 %
||T1||/||T2|| : 2.3996
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 | | 0.646832 |
| 3 2 | 1 1 | 7 | | 0.646832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.168601 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.155176 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.155176 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.168601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.184610
Printed all double excitations greater than 0.076935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7429 %
Double Excitation Contribution : 99.2571 %
||T1||/||T2|| : 0.0865
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 | | 0.038385 |
| 3 2 | 1 1 | 7 | | 0.038385 |
| 4 1 | 1 2 | 3 | | 0.019775 |
| 4 1 | 1 3 | 5 | | -0.063564 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.207358 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.945244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.017238
Printed all double excitations greater than 0.199256
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= 0.501217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232016 6.313480
2 0.235121 6.397967
3 0.504354 13.724159
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= 0.504354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231999 6.313009
2 0.235100 6.397385
3 0.504235 13.720940
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= 0.504235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231999 6.313027
2 0.235100 6.397407
3 0.504240 13.721062
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.493600721906361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5884 %
Double Excitation Contribution : 11.4116 %
||T1||/||T2|| : 2.7862
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 | | -0.659363 |
| 3 2 | 1 1 | 7 | | 0.659363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.144330 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.144330 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.144330 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.144330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188243
Printed all double excitations greater than 0.067562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5481 %
Double Excitation Contribution : 14.4519 %
||T1||/||T2|| : 2.4330
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 | | 0.648165 |
| 3 2 | 1 1 | 7 | | 0.648165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.166185 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.152848 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.152848 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.166185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.184984
Printed all double excitations greater than 0.076031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7396 %
Double Excitation Contribution : 99.2604 %
||T1||/||T2|| : 0.0863
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 | | 0.037716 |
| 3 2 | 1 1 | 7 | | 0.037716 |
| 4 1 | 1 2 | 3 | | 0.019768 |
| 4 1 | 1 3 | 5 | | -0.064107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.209055 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.945388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.017201
Printed all double excitations greater than 0.199259
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= 0.235100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232808 6.335033
2 0.236307 6.430247
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= 0.236307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232803 6.334905
2 0.236301 6.430087
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.761539102470579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4657 %
Double Excitation Contribution : 10.5343 %
||T1||/||T2|| : 2.9142
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 | | -0.662667 |
| 3 2 | 1 1 | 7 | | 0.662667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137266 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137266 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.137266 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.137266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.189173
Printed all double excitations greater than 0.064913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4487 %
Double Excitation Contribution : 13.5513 %
||T1||/||T2|| : 2.5257
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 | | 0.651615 |
| 3 2 | 1 1 | 7 | | 0.651615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.159785 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.146690 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146690 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.185956
Printed all double excitations greater than 0.073624
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232817 6.335278
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.765023280629364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4657 %
Double Excitation Contribution : 10.5343 %
||T1||/||T2|| : 2.9142
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 | | -0.662667 |
| 3 2 | 1 1 | 7 | | 0.662667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137266 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137266 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.137266 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.137266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.189173
Printed all double excitations greater than 0.064913
*******************************************************************************
--------------------------
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= 0.533783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101073011 5.7173104951
2 0.2242641135 6.1025369559
3 0.4506678719 12.2632966139
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.787733169159822
@@ 4 2 -112.773576356782343
@@ 4 3 -112.547172598320486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4136 %
Double Excitation Contribution (+/-): 0.1994 % / 2.3870 %
||T1||/||T2|| : 6.1371
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 | | 0.690707 |
| 3 2 | 1 1 | 7 | | 0.690707 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069431 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054532 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054532 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.032164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4492 %
Double Excitation Contribution (+/-): 0.2121 % / 3.3387 %
||T1||/||T2|| : 5.2118
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 | | 0.688087 |
| 3 2 | 1 1 | 7 | | -0.688087 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.082414 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.060369 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060369 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.082414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2662 %
Double Excitation Contribution (+/-): 7.6873 % / 91.0464 %
||T1||/||T2|| : 0.1132
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 | | 0.078637 |
| 3 2 | 1 1 | 7 | | -0.078637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.218083 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.263775 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.897775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.022505
Printed all double excitations greater than 0.198730
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= 0.450668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210092 5.716882
2 0.224523 6.109573
3 0.454047 12.355251
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= 0.454047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210111 5.717402
2 0.224538 6.109986
3 0.453915 12.351649
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= 0.453915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210110 5.717382
2 0.224537 6.109970
3 0.453920 12.351790
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.543920522872000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5024 %
Double Excitation Contribution (+/-): 0.1990 % / 2.2985 %
||T1||/||T2|| : 6.2481
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 | | 0.691038 |
| 3 2 | 1 1 | 7 | | 0.691038 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.067772 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.052995 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.052995 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.067772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5539 %
Double Excitation Contribution (+/-): 0.2110 % / 3.2352 %
||T1||/||T2|| : 5.2932
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 | | 0.688479 |
| 3 2 | 1 1 | 7 | | -0.688479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.080815 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.058903 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.058903 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2377 %
Double Excitation Contribution (+/-): 7.6917 % / 91.0706 %
||T1||/||T2|| : 0.1119
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 | | 0.077745 |
| 3 2 | 1 1 | 7 | | -0.077745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.219343 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.263812 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.898057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.022250
Printed all double excitations greater than 0.198758
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= 0.224537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210163 5.718826
2 0.225172 6.127241
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= 0.225172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210166 5.718895
2 0.225174 6.127298
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.772666404722344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6823 %
Double Excitation Contribution (+/-): 0.1979 % / 2.1199 %
||T1||/||T2|| : 6.4920
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 | | 0.691705 |
| 3 2 | 1 1 | 7 | | 0.691705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064303 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049794 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049794 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197669
Printed all double excitations greater than 0.030448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7701 %
Double Excitation Contribution (+/-): 0.2086 % / 3.0213 %
||T1||/||T2|| : 5.4736
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 | | 0.689283 |
| 3 2 | 1 1 | 7 | | -0.689283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.077413 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.055817 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055817 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035944
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210162 5.718805
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.787678241393209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6909 %
Double Excitation Contribution (+/-): 0.1979 % / 2.1112 %
||T1||/||T2|| : 6.5044
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 | | 0.691736 |
| 3 2 | 1 1 | 7 | | 0.691736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064135 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049626 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049626 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030391
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6389429573
Total MP2 energy: -112.9756619304
Total CC2 energy: -113.0019048671
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2639865 | 7.18344 | 57938.340 | 95.03 |
| ^1A1 | 2 | 0.3486326 | 9.48678 | 76516.020 | 91.10 |
| ^1A1 | 3 | 0.5708247 | 15.53293 | 125281.544 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1946290 | 5.29612 | 42716.127 | 98.66 |
| ^3A1 | 2 | 0.2254616 | 6.13512 | 49483.091 | 98.41 |
| ^3A1 | 3 | 0.4704768 | 12.80233 | 103257.726 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2499268 | 6.80085 | 54852.589 | 94.75 |
| ^1B1 | 2 | 0.4640047 | 12.62621 | 101837.251 | 89.50 |
| ^1B1 | 3 | 0.5514954 | 15.00695 | 121039.238 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1882465 | 5.12245 | 41315.322 | 98.92 |
| ^3B1 | 2 | 0.3764143 | 10.24275 | 82613.394 | 97.43 |
| ^3B1 | 3 | 0.5095977 | 13.86686 | 111843.764 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2499268 | 6.80085 | 54852.589 | 94.75 |
| ^1B2 | 2 | 0.4640047 | 12.62621 | 101837.251 | 89.50 |
| ^1B2 | 3 | 0.5514954 | 15.00695 | 121039.238 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1882465 | 5.12245 | 41315.322 | 98.92 |
| ^3B2 | 2 | 0.3764143 | 10.24275 | 82613.394 | 97.43 |
| ^3B2 | 3 | 0.5095977 | 13.86686 | 111843.764 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2518608 | 6.85348 | 55277.063 | 93.96 |
| ^1A2 | 2 | 0.2639877 | 7.18347 | 57938.613 | 92.75 |
| ^1A2 | 3 | 0.8113836 | 22.07887 | 178078.126 | 88.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2254586 | 6.13504 | 49482.451 | 98.41 |
| ^3A2 | 2 | 0.2484683 | 6.76117 | 54532.487 | 98.03 |
| ^3A2 | 3 | 0.8120563 | 22.09718 | 178225.756 | 96.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7379183641
2 ^1A1 -112.6532722252
3 ^1A1 -112.4310801443
1 ^3A1 -112.8072758696
2 ^3A1 -112.7764433150
3 ^3A1 -112.5314280435
1 ^1B1 -112.7519780808
2 ^1B1 -112.5379002047
3 ^1B1 -112.4504095143
1 ^3B1 -112.8136584089
2 ^3B1 -112.6254905448
3 ^3B1 -112.4923071789
1 ^1B2 -112.7519780808
2 ^1B2 -112.5379002047
3 ^1B2 -112.4504095143
1 ^3B2 -112.8136584089
2 ^3B2 -112.6254905448
3 ^3B2 -112.4923071789
1 ^1A2 -112.7500440345
2 ^1A2 -112.7379171209
3 ^1A2 -112.1905212184
1 ^3A2 -112.7764462272
2 ^3A2 -112.7534365740
3 ^3A2 -112.1898485635
Total SCF energy: -112.6389429573
Total RSTAR energy: -113.0019048671
Total CCSD energy: -112.9706095890
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2279396 | 6.20255 | 50026.950 | 92.82 |
| ^1A1 | 2 | 0.3720528 | 10.12407 | 81656.147 | 91.77 |
| ^1A1 | 3 | 0.5802557 | 15.78956 | 127351.396 | 83.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1664403 | 4.52907 | 36529.428 | 98.74 |
| ^3A1 | 2 | 0.1986146 | 5.40458 | 43590.865 | 98.31 |
| ^3A1 | 3 | 0.4644694 | 12.63886 | 101939.250 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2421352 | 6.58883 | 53142.533 | 94.52 |
| ^1B1 | 2 | 0.4347589 | 11.83039 | 95418.543 | 66.05 |
| ^1B1 | 3 | 0.5235482 | 14.24647 | 114905.544 | 86.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1773086 | 4.82481 | 38914.736 | 98.75 |
| ^3B1 | 2 | 0.3673564 | 9.99628 | 80625.416 | 95.95 |
| ^3B1 | 3 | 0.4688314 | 12.75755 | 102896.590 | 69.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2421352 | 6.58883 | 53142.533 | 94.52 |
| ^1B2 | 2 | 0.4347589 | 11.83039 | 95418.543 | 66.05 |
| ^1B2 | 3 | 0.5235482 | 14.24647 | 114905.544 | 86.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1773086 | 4.82481 | 38914.736 | 98.75 |
| ^3B2 | 2 | 0.3673564 | 9.99628 | 80625.416 | 95.95 |
| ^3B2 | 3 | 0.4688314 | 12.75755 | 102896.590 | 69.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2242720 | 6.10275 | 49222.011 | 92.27 |
| ^1A2 | 2 | 0.2279374 | 6.20249 | 50026.480 | 89.28 |
| ^1A2 | 3 | 0.5812223 | 15.81586 | 127563.559 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1986175 | 5.40466 | 43591.496 | 98.31 |
| ^3A2 | 2 | 0.2160298 | 5.87847 | 47413.051 | 97.54 |
| ^3A2 | 3 | 0.5337835 | 14.52499 | 117151.929 | 0.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7426700290
2 ^1A1 -112.5985568051
3 ^1A1 -112.3903539264
1 ^3A1 -112.8041692690
2 ^3A1 -112.7719949902
3 ^3A1 -112.5061401874
1 ^1B1 -112.7284743922
2 ^1B1 -112.5358507158
3 ^1B1 -112.4470614053
1 ^3B1 -112.7933010039
2 ^3B1 -112.6032531606
3 ^3B1 -112.5017782238
1 ^1B2 -112.7284743922
2 ^1B2 -112.5358507158
3 ^1B2 -112.4470614053
1 ^3B2 -112.7933010039
2 ^3B2 -112.6032531606
3 ^3B2 -112.5017782238
1 ^1A2 -112.7463376052
2 ^1A2 -112.7426721717
3 ^1A2 -112.3893872450
1 ^3A2 -112.7719921177
2 ^3A2 -112.7545798306
3 ^3A2 -112.4368261220
Total SCF energy: -112.6389429573
Total RSTAR energy: -112.9706095890
Total CC3 energy: -112.9978404702
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2363096 | 6.43031 | 51863.972 | 90.99 |
| ^1A1 | 2 | 0.3683729 | 10.02394 | 80848.496 | 85.68 |
| ^1A1 | 3 | 0.5315493 | 14.46419 | 116661.579 | 19.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1800934 | 4.90059 | 39525.938 | 98.32 |
| ^3A1 | 2 | 0.2101721 | 5.71907 | 46127.441 | 97.69 |
| ^3A1 | 3 | 0.4548264 | 12.37646 | 99822.852 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2422129 | 6.59095 | 53159.591 | 92.89 |
| ^1B1 | 2 | 0.4023759 | 10.94920 | 88311.299 | 45.42 |
| ^1B1 | 3 | 0.5044307 | 13.72626 | 110709.750 | 32.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1767865 | 4.81060 | 38800.148 | 98.28 |
| ^3B1 | 2 | 0.3562029 | 9.69277 | 78177.489 | 88.49 |
| ^3B1 | 3 | 0.4130278 | 11.23906 | 90649.131 | 34.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2422129 | 6.59095 | 53159.591 | 92.89 |
| ^1B2 | 2 | 0.4023759 | 10.94920 | 88311.299 | 45.42 |
| ^1B2 | 3 | 0.5044307 | 13.72626 | 110709.750 | 32.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1767865 | 4.81060 | 38800.148 | 98.28 |
| ^3B2 | 2 | 0.3562029 | 9.69277 | 78177.489 | 88.49 |
| ^3B2 | 3 | 0.4130278 | 11.23906 | 90649.131 | 34.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2328172 | 6.33528 | 51097.466 | 89.47 |
| ^1A2 | 2 | 0.2363014 | 6.43009 | 51862.155 | 86.45 |
| ^1A2 | 3 | 0.5042397 | 13.72106 | 110667.832 | 0.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2101622 | 5.71881 | 46125.277 | 97.69 |
| ^3A2 | 2 | 0.2251741 | 6.12730 | 49419.995 | 96.77 |
| ^3A2 | 3 | 0.4539199 | 12.35179 | 99623.912 | 1.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7615308257
2 ^1A1 -112.6294676126
3 ^1A1 -112.4662911995
1 ^3A1 -112.8177470441
2 ^3A1 -112.7876683819
3 ^3A1 -112.5430140850
1 ^1B1 -112.7556275513
2 ^1B1 -112.5954645831
3 ^1B1 -112.4934097277
1 ^3B1 -112.8210539847
2 ^3B1 -112.6416376192
3 ^3B1 -112.5848126364
1 ^1B2 -112.7556275513
2 ^1B2 -112.5954645831
3 ^1B2 -112.4934097277
1 ^3B2 -112.8210539847
2 ^3B2 -112.6416376192
3 ^3B2 -112.5848126364
1 ^1A2 -112.7650232806
2 ^1A2 -112.7615391025
3 ^1A2 -112.4936007219
1 ^3A2 -112.7876782414
2 ^3A2 -112.7726664047
3 ^3A2 -112.5439205229
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1100.442 164.216
Date and time (Linux) : Wed Oct 9 14:43:22 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 21 seconds
Total wall time used in DALTON: 2 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 14:43:22 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink