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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 14:37:02 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682953 -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 14:37:02 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.452040196 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 : 0.035 0.009
.-----------------------------------.
| --- 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 14:37:02 2019
Host name : nazare077.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 : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:02 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.9816205482246119
Iter. 1: Coupled cluster CC2 energy : -112.9781914957113003
Iter. 2: Coupled cluster CC2 energy : -112.9968480139439464
Iter. 3: Coupled cluster CC2 energy : -113.0085229450166224
Iter. 4: Coupled cluster CC2 energy : -113.0079234450322758
Iter. 5: Coupled cluster CC2 energy : -113.0078348485027107
Iter. 6: Coupled cluster CC2 energy : -113.0079295014932796
Iter. 7: Coupled cluster CC2 energy : -113.0079144280099115
Iter. 8: Coupled cluster CC2 energy : -113.0079104032597996
Iter. 9: Coupled cluster CC2 energy : -113.0079107031466066
Iter. 10: Coupled cluster CC2 energy : -113.0079112124442133
Iter. 11: Coupled cluster CC2 energy : -113.0079113049760906
Iter. 12: Coupled cluster CC2 energy : -113.0079114044425808
Iter. 13: Coupled cluster CC2 energy : -113.0079114277857286
Iter. 14: Coupled cluster CC2 energy : -113.0079114359089516
CC2 energy converged to within 0.10D-07 is -113.007911435909
Final 2-norm of the CC vector function: 5.63775634D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6389429573
Total MP2 energy: -112.9816205482
Total CC2 energy: -113.0079114359
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2639737187 7.1830902814
2 0.3486159221 9.4863217990
3 0.5707149977 15.5299450758
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.743937717188317
@@ 1 2 -112.659295513770289
@@ 1 3 -112.437196438246673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0232 %
Double Excitation Contribution : 4.9768 %
||T1||/||T2|| : 4.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.683160 |
| 3 3 | 1 1 | 61 | | -0.683160 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.105840 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.105840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0922 %
Double Excitation Contribution : 8.9078 %
||T1||/||T2|| : 3.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.273516 |
| 2 2 | 1 1 | 56 | | 0.623933 |
| 3 3 | 1 1 | 61 | | 0.623933 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.111764 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.184964 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190885
Printed all double excitations greater than 0.059692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0401 %
Double Excitation Contribution : 5.9599 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.924901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | 0.050564 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.100498 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.100498 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.073109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048826
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1946056102 5.2954880293
2 0.2254708773 6.1353746707
3 0.4704775929 12.8023465425
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.813305825681738
@@ 1 2 -112.782440558594971
@@ 1 3 -112.537433843010348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6554 %
Double Excitation Contribution (+/-): 0.8402 % / 0.5044 %
||T1||/||T2|| : 8.5658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.693087 |
| 3 3 | 1 1 | 61 | | 0.693087 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4130 %
Double Excitation Contribution (+/-): 0.2920 % / 1.2950 %
||T1||/||T2|| : 7.8747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.694112 |
| 3 3 | 1 1 | 61 | | 0.694112 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.084017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025195
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 : 98.6462 %
Double Excitation Contribution (+/-): 0.4346 % / 0.9193 %
||T1||/||T2|| : 8.5361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.953654 |
| 1 1 | 3 5 | 47 | | -0.260334 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.034425 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043567 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.034425 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023271
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2498118303 6.7977256940
2 0.4632691174 12.6061939465
3 0.5515423367 15.0082304315
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.758099605626725
@@ 2 2 -112.544642318495960
@@ 2 3 -112.456369099226436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7524 %
Double Excitation Contribution : 5.2476 %
||T1||/||T2|| : 4.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.955151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.122315 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102188 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.060622 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.053325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5080 %
Double Excitation Contribution : 10.4920 %
||T1||/||T2|| : 2.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.906656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.071529 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.067737 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.190424 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.151701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.189217
Printed all double excitations greater than 0.064783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9183 %
Double Excitation Contribution : 5.0817 %
||T1||/||T2|| : 4.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.942070 |
| 1 2 | 3 1 | 28 | | -0.200383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.123605 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.102461 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.050517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881792231 5.1206171390
2 0.3760515198 10.2328823890
3 0.5097251664 13.8703273450
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.819732212847896
@@ 2 2 -112.631859916073068
@@ 2 3 -112.498186269488514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9171 %
Double Excitation Contribution (+/-): 0.3202 % / 0.7627 %
||T1||/||T2|| : 9.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032904 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033167 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4315 %
Double Excitation Contribution (+/-): 0.6975 % / 1.8710 %
||T1||/||T2|| : 6.1590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.964917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.036472 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.032825 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053235 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.051821 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5976 %
Double Excitation Contribution (+/-): 0.3545 % / 1.0479 %
||T1||/||T2|| : 8.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.953266 |
| 1 2 | 3 1 | 28 | | -0.248729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.054411 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.041767 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.048550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2498118303 6.7977256940
2 0.4632691174 12.6061939465
3 0.5515423367 15.0082304315
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.758099605626725
@@ 3 2 -112.544642318495946
@@ 3 3 -112.456369099226421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7524 %
Double Excitation Contribution : 5.2476 %
||T1||/||T2|| : 4.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.955151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102188 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.122315 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.060622 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.053325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5080 %
Double Excitation Contribution : 10.4920 %
||T1||/||T2|| : 2.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.906656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.067737 |
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.071529 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151701 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.190424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.189217
Printed all double excitations greater than 0.064783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9183 %
Double Excitation Contribution : 5.0817 %
||T1||/||T2|| : 4.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.942070 |
| 1 3 | 3 1 | 30 | | -0.200383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.050517 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.102461 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.123605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045085
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881792231 5.1206171390
2 0.3760515198 10.2328823890
3 0.5097251664 13.8703273450
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.819732212847896
@@ 3 2 -112.631859916073083
@@ 3 3 -112.498186269488514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9171 %
Double Excitation Contribution (+/-): 0.3202 % / 0.7627 %
||T1||/||T2|| : 9.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043334 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032904 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4315 %
Double Excitation Contribution (+/-): 0.6975 % / 1.8710 %
||T1||/||T2|| : 6.1590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.964917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.036472 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.068494 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.053235 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.051821 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.032825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5976 %
Double Excitation Contribution (+/-): 0.3545 % / 1.0479 %
||T1||/||T2|| : 8.3850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.953266 |
| 1 3 | 3 1 | 30 | | -0.248729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.048550 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.054411 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.041767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518905740 6.8542911881
2 0.2639749693 7.1831243114
3 0.8113607055 22.0782478895
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.756020861903195
@@ 4 2 -112.743936466611373
@@ 4 3 -112.196550730434424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9589 %
Double Excitation Contribution : 6.0411 %
||T1||/||T2|| : 3.9438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.679016 |
| 3 2 | 1 1 | 11 | | 0.679026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.094241 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.094240 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.094239 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.094238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7516 %
Double Excitation Contribution : 7.2484 %
||T1||/||T2|| : 3.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.674943 |
| 3 2 | 1 1 | 11 | | 0.674946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.108360 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.100770 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.100769 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8616 %
Double Excitation Contribution : 11.1384 %
||T1||/||T2|| : 2.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.657397 |
| 3 2 | 2 1 | 12 | | 0.657404 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.133746 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.132672 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.132673 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.133746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.188533
Printed all double excitations greater than 0.066749
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2254679363 6.1352946417
2 0.2484222889 6.7599143507
3 0.8120332441 22.0965485972
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.782443499610181
@@ 4 2 -112.759489146967510
@@ 4 3 -112.195878191781077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4129 %
Double Excitation Contribution (+/-): 0.2920 % / 1.2951 %
||T1||/||T2|| : 7.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.694108 |
| 3 2 | 1 1 | 11 | | 0.694116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.043934 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040083 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040076 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.043938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0296 %
Double Excitation Contribution (+/-): 0.3216 % / 1.6489 %
||T1||/||T2|| : 7.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.693594 |
| 3 2 | 1 1 | 11 | | -0.693570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.051798 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.044028 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044031 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5070 %
Double Excitation Contribution (+/-): 0.8348 % / 2.6583 %
||T1||/||T2|| : 5.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.685735 |
| 3 2 | 2 1 | 12 | | 0.685669 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.045938 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.066017 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.065462 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.045943 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.065469 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.066024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037379
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0079114359089516
Iter. 1: Coupled cluster CCSD energy : -112.9512491659934881
Iter. 2: Coupled cluster CCSD energy : -112.9699509574752341
Iter. 3: Coupled cluster CCSD energy : -112.9759508792447633
Iter. 4: Coupled cluster CCSD energy : -112.9764005586684732
Iter. 5: Coupled cluster CCSD energy : -112.9762912241347124
Iter. 6: Coupled cluster CCSD energy : -112.9761406999706992
Iter. 7: Coupled cluster CCSD energy : -112.9760868787999755
Iter. 8: Coupled cluster CCSD energy : -112.9760808065248483
Iter. 9: Coupled cluster CCSD energy : -112.9760774293614816
Iter. 10: Coupled cluster CCSD energy : -112.9760784397333850
Iter. 11: Coupled cluster CCSD energy : -112.9760777020695599
Iter. 12: Coupled cluster CCSD energy : -112.9760776265302411
Iter. 13: Coupled cluster CCSD energy : -112.9760776159562567
Iter. 14: Coupled cluster CCSD energy : -112.9760776097779882
CCSD energy converged to within 0.10D-07 is -112.976077609778
Final 2-norm of the CC vector function: 1.11571954D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6389429573
Total RSTAR energy: -113.0079114359
Total CCSD energy: -112.9760776098
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2279621468 6.2031655617
2 0.3721217358 10.1259475262
3 0.5804202882 15.7940394663
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.748115462985822
@@ 1 2 -112.603955873961354
@@ 1 3 -112.395657321547546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8385 %
Double Excitation Contribution : 7.1615 %
||T1||/||T2|| : 3.6005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.675040 |
| 3 3 | 1 1 | 61 | | -0.675040 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.136228 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.136228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.053522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7946 %
Double Excitation Contribution : 8.2054 %
||T1||/||T2|| : 3.3447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.347047 |
| 1 1 | 3 5 | 47 | | -0.202133 |
| 2 2 | 1 1 | 56 | | 0.602442 |
| 3 3 | 1 1 | 61 | | 0.602442 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.123130 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.119938 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.123130 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.086238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191619
Printed all double excitations greater than 0.057290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5912 %
Double Excitation Contribution : 16.4088 %
||T1||/||T2|| : 2.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.838076 |
| 2 2 | 1 1 | 56 | | -0.209182 |
| 3 3 | 1 1 | 61 | | -0.209182 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.090370 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.090370 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.163731 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.163731 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.094354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.182856
Printed all double excitations greater than 0.081016
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663784904 4.5273890257
2 0.1985949089 5.4040423672
3 0.4644986069 12.6396500579
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.809699119409260
@@ 1 2 -112.777482700915527
@@ 1 3 -112.511579002858099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7389 %
Double Excitation Contribution (+/-): 0.6728 % / 0.5883 %
||T1||/||T2|| : 8.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.693192 |
| 3 3 | 1 1 | 61 | | 0.693192 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.063080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.1872 % / 1.4981 %
||T1||/||T2|| : 7.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.693758 |
| 3 3 | 1 1 | 61 | | 0.693758 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.090520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2254 %
Double Excitation Contribution (+/-): 0.2515 % / 1.5232 %
||T1||/||T2|| : 7.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.943307 |
| 1 1 | 3 5 | 47 | | -0.288070 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043577 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043577 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.034886 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.034886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026643
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420453052 6.5863877953
2 0.4346455858 11.8273080316
3 0.5237155196 14.2510242201
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.734032304605805
@@ 2 2 -112.541432023933282
@@ 2 3 -112.452362090193546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5378 %
Double Excitation Contribution : 5.4622 %
||T1||/||T2|| : 4.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.953656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.120275 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080896 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.064575 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.052774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4210 %
Double Excitation Contribution : 33.5790 %
||T1||/||T2|| : 1.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.182291 |
| 2 1 | 1 4 | 16 | | 0.780444 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.421327 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.186225 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.248746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.162998
Printed all double excitations greater than 0.115895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9618 %
Double Excitation Contribution : 13.0382 %
||T1||/||T2|| : 2.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.893598 |
| 1 2 | 3 1 | 28 | | -0.231014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.144736 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.087125 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080013 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.173076 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.105254 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.127807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.186507
Printed all double excitations greater than 0.072217
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771828616 4.8213909214
2 0.3671483551 9.9906149523
3 0.4693959020 12.7729122351
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.798894748214707
@@ 2 2 -112.608929254692782
@@ 2 3 -112.506681707808198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7538 %
Double Excitation Contribution (+/-): 0.2111 % / 1.0351 %
||T1||/||T2|| : 8.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026296 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043584 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.027084 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.024425 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.030795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9990 %
Double Excitation Contribution (+/-): 0.4203 % / 3.5807 %
||T1||/||T2|| : 4.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.954220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048952 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.049791 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.106932 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.045579 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.096321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195958
Printed all double excitations greater than 0.040005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7914 %
Double Excitation Contribution (+/-): 4.3057 % / 24.9029 %
||T1||/||T2|| : 1.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.792524 |
| 1 2 | 3 1 | 28 | | -0.242506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.124859 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.281967 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.180399 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.141616 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.331882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.168275
Printed all double excitations greater than 0.108090
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420453052 6.5863877953
2 0.4346455858 11.8273080316
3 0.5237155196 14.2510242201
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.734032304605805
@@ 3 2 -112.541432023933282
@@ 3 3 -112.452362090193546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5378 %
Double Excitation Contribution : 5.4622 %
||T1||/||T2|| : 4.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.953656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080896 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.120275 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.064575 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.052774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4210 %
Double Excitation Contribution : 33.5790 %
||T1||/||T2|| : 1.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.182291 |
| 3 1 | 1 4 | 16 | | 0.780444 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.186225 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.421327 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.248746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.162998
Printed all double excitations greater than 0.115895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9618 %
Double Excitation Contribution : 13.0382 %
||T1||/||T2|| : 2.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.893598 |
| 1 3 | 3 1 | 30 | | -0.231014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.087125 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080013 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.144736 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.127807 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.105254 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.173076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.186507
Printed all double excitations greater than 0.072217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771828616 4.8213909214
2 0.3671483551 9.9906149523
3 0.4693959020 12.7729122351
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.798894748214707
@@ 3 2 -112.608929254692782
@@ 3 3 -112.506681707808198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7538 %
Double Excitation Contribution (+/-): 0.2111 % / 1.0351 %
||T1||/||T2|| : 8.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043584 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.027084 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.030795 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026296 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.024425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9990 %
Double Excitation Contribution (+/-): 0.4203 % / 3.5807 %
||T1||/||T2|| : 4.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.954220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048952 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.106932 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.049791 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.096321 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.045579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195958
Printed all double excitations greater than 0.040005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7914 %
Double Excitation Contribution (+/-): 4.3057 % / 24.9029 %
||T1||/||T2|| : 1.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.792524 |
| 1 3 | 3 1 | 30 | | -0.242506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.124859 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.281967 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.180399 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.331882 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.141616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.168275
Printed all double excitations greater than 0.108090
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2242867661 6.1031533645
2 0.2279600807 6.2031093407
3 0.5820477251 15.8383242768
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.751790843715568
@@ 4 2 -112.748117529068651
@@ 4 3 -112.394029884657527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2814 %
Double Excitation Contribution : 7.7186 %
||T1||/||T2|| : 3.4577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.672848 |
| 3 2 | 1 1 | 11 | | 0.672848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.113441 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.113441 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.113441 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.113441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3003 %
Double Excitation Contribution : 10.6997 %
||T1||/||T2|| : 2.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.662052 |
| 3 2 | 1 1 | 11 | | 0.662052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139612 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127611 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127611 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188998
Printed all double excitations greater than 0.065421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8178 %
Double Excitation Contribution : 99.1822 %
||T1||/||T2|| : 0.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.027060 |
| 3 2 | 1 1 | 11 | | 0.027060 |
| 4 1 | 1 5 | 9 | | -0.079728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.218572 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.945042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.018087
Printed all double excitations greater than 0.199180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985976814 5.4041178119
2 0.2160217986 5.8782521608
3 0.5346656885 14.5489934733
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.777479928372870
@@ 4 2 -112.760055811129206
@@ 4 3 -112.441411921290239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3148 %
Double Excitation Contribution (+/-): 0.1872 % / 1.4979 %
||T1||/||T2|| : 7.6382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.693758 |
| 3 2 | 1 1 | 11 | | 0.693758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050903 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039607 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039606 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5504 %
Double Excitation Contribution (+/-): 0.1885 % / 2.2611 %
||T1||/||T2|| : 6.3105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691857 |
| 3 2 | 1 1 | 11 | | -0.691857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.064741 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.046778 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046778 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7557 %
Double Excitation Contribution (+/-): 7.2197 % / 92.0246 %
||T1||/||T2|| : 0.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.060724 |
| 3 2 | 1 1 | 11 | | -0.060724 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.222086 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.253333 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.904114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.017386
Printed all double excitations greater than 0.199243
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9760776097779882
Iter. 1: Coupled cluster CC3 energy : -113.0061237636814155
Iter. 2: Coupled cluster CC3 energy : -113.0014983117179952
Iter. 3: Coupled cluster CC3 energy : -113.0029395721547303
Iter. 4: Coupled cluster CC3 energy : -113.0034095355048862
Iter. 5: Coupled cluster CC3 energy : -113.0033991870933505
Iter. 6: Coupled cluster CC3 energy : -113.0034351171511133
Iter. 7: Coupled cluster CC3 energy : -113.0034347072202792
Iter. 8: Coupled cluster CC3 energy : -113.0034356124391621
Iter. 9: Coupled cluster CC3 energy : -113.0034355349155533
Iter. 10: Coupled cluster CC3 energy : -113.0034355155530648
Iter. 11: Coupled cluster CC3 energy : -113.0034355395219166
Iter. 12: Coupled cluster CC3 energy : -113.0034355541187949
Iter. 13: Coupled cluster CC3 energy : -113.0034355612400958
CC3 energy converged to within 0.10D-07 is -113.003435561240
Final 2-norm of the CC vector function: 4.56178460D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6389429573
Total RSTAR energy: -112.9760776098
Total CC3 energy: -113.0034355612
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.580420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347099900 6.3867837146
2 0.3700554998 10.0697223834
3 0.5009097374 13.6304473197
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.768725571284904
@@ 1 2 -112.633380061466326
@@ 1 3 -112.502525823810061
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 : 90.2116 %
Double Excitation Contribution : 9.7884 %
||T1||/||T2|| : 3.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.665561 |
| 3 3 | 1 1 | 61 | | -0.665561 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.166646 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.166646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189960
Printed all double excitations greater than 0.062573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4083 %
Double Excitation Contribution : 16.5917 %
||T1||/||T2|| : 2.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.351323 |
| 1 1 | 3 5 | 47 | | -0.198101 |
| 2 2 | 1 1 | 56 | | 0.565897 |
| 3 3 | 1 1 | 61 | | 0.565897 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.181470 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.201316 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.181470 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.135467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.182656
Printed all double excitations greater than 0.081466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4070 %
Double Excitation Contribution : 98.5930 %
||T1||/||T2|| : 0.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | -0.027120 |
| 1 1 | 5 5 | 49 | | 0.087344 |
| 2 2 | 1 1 | 56 | | 0.052955 |
| 3 3 | 1 1 | 61 | | -0.052955 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.650297 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.650297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.023724
Printed all double excitations greater than 0.198588
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= 0.500910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235124 6.398045
2 0.369193 10.046251
3 0.504030 13.715349
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= 0.504030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235105 6.397536
2 0.369217 10.046914
3 0.503911 13.712128
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= 0.503911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235105 6.397541
2 0.369217 10.046903
3 0.503916 13.712250
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.499519621399827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4266 %
Double Excitation Contribution : 9.5734 %
||T1||/||T2|| : 3.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.666376 |
| 3 3 | 1 1 | 61 | | -0.666376 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164081 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.164081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.190186
Printed all double excitations greater than 0.061882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3889 %
Double Excitation Contribution : 15.6111 %
||T1||/||T2|| : 2.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.348324 |
| 1 1 | 3 5 | 47 | | -0.197716 |
| 2 2 | 1 1 | 56 | | 0.571319 |
| 3 3 | 1 1 | 61 | | 0.571319 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.175803 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.190049 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.175803 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.134161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.183727
Printed all double excitations greater than 0.079022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4016 %
Double Excitation Contribution : 98.5984 %
||T1||/||T2|| : 0.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | -0.027130 |
| 1 1 | 5 5 | 49 | | 0.088112 |
| 2 2 | 1 1 | 56 | | 0.052053 |
| 3 3 | 1 1 | 61 | | -0.052053 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.650551 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.650551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.023678
Printed all double excitations greater than 0.198593
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= 0.369217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235746 6.414985
2 0.368390 10.024403
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= 0.368390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235746 6.414973
2 0.368388 10.024344
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.635047694203365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7392 %
Double Excitation Contribution : 9.2608 %
||T1||/||T2|| : 3.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.667553 |
| 3 3 | 1 1 | 61 | | -0.667553 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.160337 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.160337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190514
Printed all double excitations greater than 0.060863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6549 %
Double Excitation Contribution : 14.3451 %
||T1||/||T2|| : 2.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.344578 |
| 1 1 | 3 5 | 47 | | -0.197197 |
| 2 2 | 1 1 | 56 | | 0.578179 |
| 3 3 | 1 1 | 61 | | 0.578179 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.168057 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.175362 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.168057 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.131691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.185100
Printed all double excitations greater than 0.075750
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236312 6.430389
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236312 6.430370
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 -112.767123801000110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9892 %
Double Excitation Contribution : 9.0108 %
||T1||/||T2|| : 3.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.668496 |
| 3 3 | 1 1 | 61 | | -0.668496 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.157309 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.157309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190777
Printed all double excitations greater than 0.060036
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.464499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1807549133 4.9185913924
2 0.2100752533 5.7164384297
3 0.4547202195 12.3735665998
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.822680647984456
@@ 1 2 -112.793360307971170
@@ 1 3 -112.548715341777154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1489 %
Double Excitation Contribution (+/-): 1.1914 % / 0.6596 %
||T1||/||T2|| : 7.2817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691311 |
| 3 3 | 1 1 | 61 | | 0.691311 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.090976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4879 %
Double Excitation Contribution (+/-): 0.1988 % / 2.3133 %
||T1||/||T2|| : 6.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.690971 |
| 3 3 | 1 1 | 61 | | 0.690971 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.121320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5685 %
Double Excitation Contribution (+/-): 0.3056 % / 2.1260 %
||T1||/||T2|| : 6.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.942838 |
| 1 1 | 3 5 | 47 | | -0.272994 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.050140 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.050140 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046820 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032167 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046820 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197554
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= 0.454720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180720 4.917653
2 0.210076 5.716445
3 0.454805 12.375885
Converged root to diff. -0.000085 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.548630141236075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1564 %
Double Excitation Contribution (+/-): 1.1842 % / 0.6594 %
||T1||/||T2|| : 7.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691338 |
| 3 3 | 1 1 | 61 | | 0.691338 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.090628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4974 %
Double Excitation Contribution (+/-): 0.1986 % / 2.3040 %
||T1||/||T2|| : 6.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.691006 |
| 3 3 | 1 1 | 61 | | 0.691006 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.120987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5721 %
Double Excitation Contribution (+/-): 0.3050 % / 2.1229 %
||T1||/||T2|| : 6.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.942865 |
| 1 1 | 3 5 | 47 | | -0.273008 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.050081 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.050081 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046759 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032139 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046759 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031164
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= 0.210076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180101 4.900786
2 0.210160 5.718750
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 -112.793275357382655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3045 %
Double Excitation Contribution (+/-): 1.0401 % / 0.6553 %
||T1||/||T2|| : 7.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691876 |
| 3 3 | 1 1 | 61 | | 0.691876 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.083263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6913 %
Double Excitation Contribution (+/-): 0.1974 % / 2.1113 %
||T1||/||T2|| : 6.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.691726 |
| 3 3 | 1 1 | 61 | | 0.691726 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.113795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030389
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180042 4.899181
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 -112.823393983328629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3179 %
Double Excitation Contribution (+/-): 1.0272 % / 0.6549 %
||T1||/||T2|| : 7.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.691923 |
| 3 3 | 1 1 | 61 | | 0.691923 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025939
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403901735 6.5413493724
2 0.3988781930 10.8540277620
3 0.5035993519 13.7036354529
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.763045387702988
@@ 2 2 -112.604557368264906
@@ 2 3 -112.499836209321643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4437 %
Double Excitation Contribution : 7.5563 %
||T1||/||T2|| : 3.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.946738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153941 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110159 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071654 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.057054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192295
Printed all double excitations greater than 0.054977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4058 %
Double Excitation Contribution : 55.5942 %
||T1||/||T2|| : 0.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.649437 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.549946 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.268072 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.345509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.133275
Printed all double excitations greater than 0.149123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7878 %
Double Excitation Contribution : 68.2122 %
||T1||/||T2|| : 0.6827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.460468 |
| 1 2 | 3 1 | 28 | | -0.116120 |
| 2 1 | 1 4 | 16 | | -0.292916 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.595303 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.185190 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.454061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.112761
Printed all double excitations greater than 0.165181
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= 0.503599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240520 6.544890
2 0.399429 10.869026
3 0.504206 13.720146
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= 0.504206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240516 6.544780
2 0.399411 10.868515
3 0.504191 13.719745
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.499244187502001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4842 %
Double Excitation Contribution : 7.5158 %
||T1||/||T2|| : 3.5079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.946907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153380 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109601 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071591 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.057030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192337
Printed all double excitations greater than 0.054830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6009 %
Double Excitation Contribution : 55.3991 %
||T1||/||T2|| : 0.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.650770 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.548802 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.266639 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.345427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.133568
Printed all double excitations greater than 0.148861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3392 %
Double Excitation Contribution : 67.6608 %
||T1||/||T2|| : 0.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.469171 |
| 1 2 | 3 1 | 28 | | -0.118458 |
| 2 1 | 1 4 | 16 | | -0.287790 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.593147 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.185992 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.449954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.113735
Printed all double excitations greater than 0.164512
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= 0.399411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241174 6.562683
2 0.402074 10.940996
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= 0.402074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241158 6.562243
2 0.402011 10.939264
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.601425003691077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6666 %
Double Excitation Contribution : 7.3334 %
||T1||/||T2|| : 3.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.947658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.150802 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107050 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071303 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5408 %
Double Excitation Contribution : 54.4592 %
||T1||/||T2|| : 0.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.657093 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.543348 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.260165 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.344445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.134968
Printed all double excitations greater than 0.147593
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242096 6.587770
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242091 6.587637
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 -112.761344338079979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8981 %
Double Excitation Contribution : 7.1019 %
||T1||/||T2|| : 3.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.948587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147454 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103800 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.070883 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053299
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.469396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1744134879 4.7460324304
2 0.3542707789 9.6401982793
3 0.4110679265 11.1857272835
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.829022073349918
@@ 2 2 -112.649164782327631
@@ 2 3 -112.592367634772145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1883 %
Double Excitation Contribution (+/-): 0.3134 % / 1.4983 %
||T1||/||T2|| : 7.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036668 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057041 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032835 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.032591 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7020 %
Double Excitation Contribution (+/-): 1.7618 % / 10.5361 %
||T1||/||T2|| : 2.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.899250 |
| 2 1 | 1 5 | 21 | | -0.198765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.084857 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.119907 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.189174 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.073003 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.204319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187299
Printed all double excitations greater than 0.070137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4457 %
Double Excitation Contribution (+/-): 10.3554 % / 55.1988 %
||T1||/||T2|| : 0.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.167163 |
| 2 1 | 1 4 | 16 | | 0.537640 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.462233 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.290123 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.508013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.117381
Printed all double excitations greater than 0.161931
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= 0.411068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174906 4.759448
2 0.355146 9.664013
3 0.412775 11.232166
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= 0.412775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174896 4.759166
2 0.355147 9.664034
3 0.412732 11.231006
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.590703684972269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2083 %
Double Excitation Contribution (+/-): 0.3098 % / 1.4819 %
||T1||/||T2|| : 7.4037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036238 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.056569 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032484 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.032398 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1316 %
Double Excitation Contribution (+/-): 1.6605 % / 10.2078 %
||T1||/||T2|| : 2.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.902646 |
| 2 1 | 1 5 | 21 | | -0.193490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.083088 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.116117 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.185495 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.072588 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.201032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.187757
Printed all double excitations greater than 0.068901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9565 %
Double Excitation Contribution (+/-): 10.4974 % / 55.5460 %
||T1||/||T2|| : 0.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.172190 |
| 2 1 | 1 4 | 16 | | 0.531174 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461137 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.292211 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.511405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.116544
Printed all double excitations greater than 0.162534
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= 0.355147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175355 4.771643
2 0.355927 9.685268
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= 0.355927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175350 4.771524
2 0.355930 9.685336
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 -112.647506000797947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2265 %
Double Excitation Contribution (+/-): 0.3066 % / 1.4669 %
||T1||/||T2|| : 7.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035860 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.056138 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032188 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.032213 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5170 %
Double Excitation Contribution (+/-): 1.5734 % / 9.9096 %
||T1||/||T2|| : 2.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.905649 |
| 2 1 | 1 5 | 21 | | -0.188704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.081512 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.112741 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.182309 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.072107 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.197814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188167
Printed all double excitations greater than 0.067773
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176643 4.806696
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176637 4.806541
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 -112.826798418231604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2782 %
Double Excitation Contribution (+/-): 0.2980 % / 1.4238 %
||T1||/||T2|| : 7.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.034818 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.054927 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031280 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.031664 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026244
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403901735 6.5413493724
2 0.3988781930 10.8540277620
3 0.5035993519 13.7036354529
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.763045387702974
@@ 3 2 -112.604557368264906
@@ 3 3 -112.499836209321643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4437 %
Double Excitation Contribution : 7.5563 %
||T1||/||T2|| : 3.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.946738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110159 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153941 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071654 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.057054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192295
Printed all double excitations greater than 0.054977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4058 %
Double Excitation Contribution : 55.5942 %
||T1||/||T2|| : 0.8937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.649437 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.268072 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.549946 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.345509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.133275
Printed all double excitations greater than 0.149123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7878 %
Double Excitation Contribution : 68.2122 %
||T1||/||T2|| : 0.6827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.460468 |
| 1 3 | 3 1 | 30 | | -0.116120 |
| 3 1 | 1 4 | 16 | | -0.292916 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.454061 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.185190 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.595303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.112761
Printed all double excitations greater than 0.165181
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= 0.503599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240520 6.544890
2 0.399429 10.869026
3 0.504206 13.720146
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= 0.504206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240516 6.544780
2 0.399411 10.868515
3 0.504191 13.719745
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.499244187502015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4842 %
Double Excitation Contribution : 7.5158 %
||T1||/||T2|| : 3.5079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.946907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109601 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153380 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071591 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.057030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192337
Printed all double excitations greater than 0.054830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6009 %
Double Excitation Contribution : 55.3991 %
||T1||/||T2|| : 0.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.650770 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.266639 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.548802 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.345427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.133568
Printed all double excitations greater than 0.148861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3392 %
Double Excitation Contribution : 67.6608 %
||T1||/||T2|| : 0.6913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.469171 |
| 1 3 | 3 1 | 30 | | -0.118458 |
| 3 1 | 1 4 | 16 | | -0.287790 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.449954 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.185992 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.593147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.113735
Printed all double excitations greater than 0.164512
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= 0.399411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241174 6.562683
2 0.402074 10.940996
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= 0.402074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241158 6.562243
2 0.402011 10.939264
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.601425003691077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6666 %
Double Excitation Contribution : 7.3334 %
||T1||/||T2|| : 3.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.947658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107050 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.150802 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071303 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5408 %
Double Excitation Contribution : 54.4592 %
||T1||/||T2|| : 0.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.657093 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.260165 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.543348 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.344445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.134968
Printed all double excitations greater than 0.147593
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242096 6.587770
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242091 6.587637
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 -112.761344338079979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8981 %
Double Excitation Contribution : 7.1019 %
||T1||/||T2|| : 3.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.948587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103800 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147454 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.070883 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053299
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.469396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1744134879 4.7460324304
2 0.3542707789 9.6401982793
3 0.4110679265 11.1857272835
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.829022073349918
@@ 3 2 -112.649164782327631
@@ 3 3 -112.592367634772145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1883 %
Double Excitation Contribution (+/-): 0.3134 % / 1.4983 %
||T1||/||T2|| : 7.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057041 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032835 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046732 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036668 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.032591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7020 %
Double Excitation Contribution (+/-): 1.7618 % / 10.5361 %
||T1||/||T2|| : 2.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.899250 |
| 3 1 | 1 5 | 21 | | -0.198765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.084857 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.189174 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.119907 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.204319 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.073003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187299
Printed all double excitations greater than 0.070137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4457 %
Double Excitation Contribution (+/-): 10.3554 % / 55.1988 %
||T1||/||T2|| : 0.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.167163 |
| 3 1 | 1 4 | 16 | | 0.537640 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.462233 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.290123 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.508013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.117381
Printed all double excitations greater than 0.161931
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= 0.411068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174906 4.759448
2 0.355146 9.664013
3 0.412775 11.232166
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= 0.412775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174896 4.759166
2 0.355147 9.664034
3 0.412732 11.231006
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.590703684972269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2083 %
Double Excitation Contribution (+/-): 0.3098 % / 1.4819 %
||T1||/||T2|| : 7.4037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.056569 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032484 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046310 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036238 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.032398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1316 %
Double Excitation Contribution (+/-): 1.6605 % / 10.2078 %
||T1||/||T2|| : 2.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.902646 |
| 3 1 | 1 5 | 21 | | -0.193490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.083088 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.185495 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.116117 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.201032 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.072588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.187757
Printed all double excitations greater than 0.068901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9565 %
Double Excitation Contribution (+/-): 10.4974 % / 55.5460 %
||T1||/||T2|| : 0.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.172190 |
| 3 1 | 1 4 | 16 | | 0.531174 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461137 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.292211 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.511405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.116544
Printed all double excitations greater than 0.162534
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= 0.355147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175355 4.771643
2 0.355927 9.685268
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= 0.355927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175350 4.771524
2 0.355930 9.685336
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 -112.647506000797947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2265 %
Double Excitation Contribution (+/-): 0.3066 % / 1.4669 %
||T1||/||T2|| : 7.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.056138 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.032188 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045911 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035860 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.032213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5170 %
Double Excitation Contribution (+/-): 1.5734 % / 9.9096 %
||T1||/||T2|| : 2.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.905649 |
| 3 1 | 1 5 | 21 | | -0.188704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.081512 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.182309 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.112741 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.197814 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.072107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188167
Printed all double excitations greater than 0.067773
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176643 4.806696
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176637 4.806541
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 -112.826798418231590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2782 %
Double Excitation Contribution (+/-): 0.2980 % / 1.4238 %
||T1||/||T2|| : 7.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.054927 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031280 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044741 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.034818 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.031664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026244
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.582048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2317587285 6.3064758043
2 0.2347011181 6.3865423000
3 0.5008432571 13.6286382969
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.771676832775555
@@ 4 2 -112.768734443107320
@@ 4 3 -112.502592304178165
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 : 88.2280 %
Double Excitation Contribution : 11.7720 %
||T1||/||T2|| : 2.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.657986 |
| 3 2 | 1 1 | 11 | | 0.657986 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.147179 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.147179 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.147179 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.147179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.187860
Printed all double excitations greater than 0.068621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1900 %
Double Excitation Contribution : 14.8100 %
||T1||/||T2|| : 2.3984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.646771 |
| 3 2 | 1 1 | 11 | | 0.646771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.168683 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.155320 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.155320 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.168683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.184597
Printed all double excitations greater than 0.076968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7435 %
Double Excitation Contribution : 99.2565 %
||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 | 16 | | 0.038505 |
| 3 2 | 1 1 | 11 | | 0.038505 |
| 4 1 | 1 4 | 7 | | 0.019710 |
| 4 1 | 1 5 | 9 | | -0.063478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.207261 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.945333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.017245
Printed all double excitations greater than 0.199255
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= 0.500843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232019 6.313553
2 0.235124 6.398053
3 0.504032 13.715417
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= 0.504032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232001 6.313073
2 0.235103 6.397466
3 0.503912 13.712138
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= 0.503912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232002 6.313091
2 0.235103 6.397488
3 0.503916 13.712262
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.499519176642579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5777 %
Double Excitation Contribution : 11.4223 %
||T1||/||T2|| : 2.7847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.659310 |
| 3 2 | 1 1 | 11 | | 0.659310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.144430 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.144430 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.144430 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.144430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.188231
Printed all double excitations greater than 0.067594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5414 %
Double Excitation Contribution : 14.4586 %
||T1||/||T2|| : 2.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.648126 |
| 3 2 | 1 1 | 11 | | 0.648126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.166230 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.152950 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.152950 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.166230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.184977
Printed all double excitations greater than 0.076049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7401 %
Double Excitation Contribution : 99.2599 %
||T1||/||T2|| : 0.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.037827 |
| 3 2 | 1 1 | 11 | | 0.037827 |
| 4 1 | 1 4 | 7 | | 0.019714 |
| 4 1 | 1 5 | 9 | | -0.064029 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.208993 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.945470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.017206
Printed all double excitations greater than 0.199258
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= 0.235103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232811 6.335114
2 0.236311 6.430349
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= 0.236311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232806 6.334985
2 0.236305 6.430189
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 -112.767130439399608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4558 %
Double Excitation Contribution : 10.5442 %
||T1||/||T2|| : 2.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.662618 |
| 3 2 | 1 1 | 11 | | 0.662618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137364 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137364 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.137364 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.137364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.189162
Printed all double excitations greater than 0.064944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4425 %
Double Excitation Contribution : 13.5575 %
||T1||/||T2|| : 2.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.651578 |
| 3 2 | 1 1 | 11 | | 0.651578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.159833 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.146792 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146792 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.159833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.185949
Printed all double excitations greater than 0.073641
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232820 6.335359
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 -112.770615384101589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4558 %
Double Excitation Contribution : 10.5442 %
||T1||/||T2|| : 2.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.662618 |
| 3 2 | 1 1 | 11 | | 0.662618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.137364 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137364 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.137364 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.137364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.189162
Printed all double excitations greater than 0.064944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.534666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2100961002 5.7170057037
2 0.2242441059 6.1019925213
3 0.4502946060 12.2531395313
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.793339461036197
@@ 4 2 -112.779191455383810
@@ 4 3 -112.553140955249859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4118 %
Double Excitation Contribution (+/-): 0.1990 % / 2.3892 %
||T1||/||T2|| : 6.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.690688 |
| 3 2 | 1 1 | 11 | | 0.690688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069505 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054560 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054560 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4481 %
Double Excitation Contribution (+/-): 0.2117 % / 3.3402 %
||T1||/||T2|| : 5.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688067 |
| 3 2 | 1 1 | 11 | | -0.688067 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.082458 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.060401 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060401 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.082458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2746 %
Double Excitation Contribution (+/-): 7.6688 % / 91.0566 %
||T1||/||T2|| : 0.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.078897 |
| 3 2 | 1 1 | 11 | | -0.078897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.217982 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263467 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.897859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.022580
Printed all double excitations greater than 0.198721
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= 0.450295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210080 5.716563
2 0.224506 6.109126
3 0.453731 12.346656
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= 0.453731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210099 5.717092
2 0.224522 6.109552
3 0.453596 12.342987
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= 0.453596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210099 5.717071
2 0.224521 6.109536
3 0.453602 12.343131
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 -112.549833819896406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5022 %
Double Excitation Contribution (+/-): 0.1986 % / 2.2992 %
||T1||/||T2|| : 6.2478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691025 |
| 3 2 | 1 1 | 11 | | 0.691025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067818 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.052996 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.052996 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.067818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.031609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5546 %
Double Excitation Contribution (+/-): 0.2105 % / 3.2349 %
||T1||/||T2|| : 5.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688467 |
| 3 2 | 1 1 | 11 | | -0.688467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.080833 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.058910 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.058910 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.080833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2448 %
Double Excitation Contribution (+/-): 7.6727 % / 91.0825 %
||T1||/||T2|| : 0.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.077970 |
| 3 2 | 1 1 | 11 | | -0.077970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.219269 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263499 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.898145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.022314
Printed all double excitations greater than 0.198751
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= 0.224521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210151 5.718502
2 0.225155 6.126767
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= 0.225155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210154 5.718571
2 0.225157 6.126824
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 -112.778278913967569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6820 %
Double Excitation Contribution (+/-): 0.1975 % / 2.1205 %
||T1||/||T2|| : 6.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691692 |
| 3 2 | 1 1 | 11 | | 0.691692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064349 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049797 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049797 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7708 %
Double Excitation Contribution (+/-): 0.2082 % / 3.0211 %
||T1||/||T2|| : 5.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689270 |
| 3 2 | 1 1 | 11 | | -0.689270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.077430 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.055826 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.055826 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.077430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035940
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210150 5.718482
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 -112.793285199780641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6907 %
Double Excitation Contribution (+/-): 0.1975 % / 2.1119 %
||T1||/||T2|| : 6.5041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.691722 |
| 3 2 | 1 1 | 11 | | 0.691722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064181 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049628 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049628 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030393
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6389429573
Total MP2 energy: -112.9816205482
Total CC2 energy: -113.0079114359
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2639737 | 7.18309 | 57935.534 | 95.02 |
| ^1A1 | 2 | 0.3486159 | 9.48632 | 76512.350 | 91.09 |
| ^1A1 | 3 | 0.5707150 | 15.52995 | 125257.463 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1946056 | 5.29549 | 42710.994 | 98.66 |
| ^3A1 | 2 | 0.2254709 | 6.13537 | 49485.137 | 98.41 |
| ^3A1 | 3 | 0.4704776 | 12.80235 | 103257.895 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2498118 | 6.79773 | 54827.359 | 94.75 |
| ^1B1 | 2 | 0.4632691 | 12.60619 | 101675.818 | 89.51 |
| ^1B1 | 3 | 0.5515423 | 15.00823 | 121049.550 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1881792 | 5.12062 | 41300.565 | 98.92 |
| ^3B1 | 2 | 0.3760515 | 10.23288 | 82533.768 | 97.43 |
| ^3B1 | 3 | 0.5097252 | 13.87033 | 111871.742 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2498118 | 6.79773 | 54827.359 | 94.75 |
| ^1B2 | 2 | 0.4632691 | 12.60619 | 101675.818 | 89.51 |
| ^1B2 | 3 | 0.5515423 | 15.00823 | 121049.550 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1881792 | 5.12062 | 41300.565 | 98.92 |
| ^3B2 | 2 | 0.3760515 | 10.23288 | 82533.768 | 97.43 |
| ^3B2 | 3 | 0.5097252 | 13.87033 | 111871.742 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2518906 | 6.85429 | 55283.590 | 93.96 |
| ^1A2 | 2 | 0.2639750 | 7.18312 | 57935.809 | 92.75 |
| ^1A2 | 3 | 0.8113607 | 22.07825 | 178073.090 | 88.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2254679 | 6.13529 | 49484.492 | 98.41 |
| ^3A2 | 2 | 0.2484223 | 6.75991 | 54522.390 | 98.03 |
| ^3A2 | 3 | 0.8120332 | 22.09655 | 178220.695 | 96.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7439377172
2 ^1A1 -112.6592955138
3 ^1A1 -112.4371964382
1 ^3A1 -112.8133058257
2 ^3A1 -112.7824405586
3 ^3A1 -112.5374338430
1 ^1B1 -112.7580996056
2 ^1B1 -112.5446423185
3 ^1B1 -112.4563690992
1 ^3B1 -112.8197322128
2 ^3B1 -112.6318599161
3 ^3B1 -112.4981862695
1 ^1B2 -112.7580996056
2 ^1B2 -112.5446423185
3 ^1B2 -112.4563690992
1 ^3B2 -112.8197322128
2 ^3B2 -112.6318599161
3 ^3B2 -112.4981862695
1 ^1A2 -112.7560208619
2 ^1A2 -112.7439364666
3 ^1A2 -112.1965507304
1 ^3A2 -112.7824434996
2 ^3A2 -112.7594891470
3 ^3A2 -112.1958781918
Total SCF energy: -112.6389429573
Total RSTAR energy: -113.0079114359
Total CCSD energy: -112.9760776098
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2279621 | 6.20317 | 50031.908 | 92.84 |
| ^1A1 | 2 | 0.3721217 | 10.12595 | 81671.280 | 91.79 |
| ^1A1 | 3 | 0.5804203 | 15.79404 | 127387.528 | 83.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1663785 | 4.52739 | 36515.858 | 98.74 |
| ^3A1 | 2 | 0.1985949 | 5.40404 | 43586.544 | 98.31 |
| ^3A1 | 3 | 0.4644986 | 12.63965 | 101945.660 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2420453 | 6.58639 | 53122.804 | 94.54 |
| ^1B1 | 2 | 0.4346456 | 11.82731 | 95393.679 | 66.42 |
| ^1B1 | 3 | 0.5237155 | 14.25102 | 114942.270 | 86.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1771829 | 4.82139 | 38887.143 | 98.75 |
| ^3B1 | 2 | 0.3671484 | 9.99061 | 80579.749 | 96.00 |
| ^3B1 | 3 | 0.4693959 | 12.77291 | 103020.492 | 70.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2420453 | 6.58639 | 53122.804 | 94.54 |
| ^1B2 | 2 | 0.4346456 | 11.82731 | 95393.679 | 66.42 |
| ^1B2 | 3 | 0.5237155 | 14.25102 | 114942.270 | 86.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1771829 | 4.82139 | 38887.143 | 98.75 |
| ^3B2 | 2 | 0.3671484 | 9.99061 | 80579.749 | 96.00 |
| ^3B2 | 3 | 0.4693959 | 12.77291 | 103020.492 | 70.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2242868 | 6.10315 | 49225.255 | 92.28 |
| ^1A2 | 2 | 0.2279601 | 6.20311 | 50031.454 | 89.30 |
| ^1A2 | 3 | 0.5820477 | 15.83832 | 127744.709 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1985977 | 5.40412 | 43587.153 | 98.31 |
| ^3A2 | 2 | 0.2160218 | 5.87825 | 47411.304 | 97.55 |
| ^3A2 | 3 | 0.5346657 | 14.54899 | 117345.554 | 0.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7481154630
2 ^1A1 -112.6039558740
3 ^1A1 -112.3956573215
1 ^3A1 -112.8096991194
2 ^3A1 -112.7774827009
3 ^3A1 -112.5115790029
1 ^1B1 -112.7340323046
2 ^1B1 -112.5414320239
3 ^1B1 -112.4523620902
1 ^3B1 -112.7988947482
2 ^3B1 -112.6089292547
3 ^3B1 -112.5066817078
1 ^1B2 -112.7340323046
2 ^1B2 -112.5414320239
3 ^1B2 -112.4523620902
1 ^3B2 -112.7988947482
2 ^3B2 -112.6089292547
3 ^3B2 -112.5066817078
1 ^1A2 -112.7517908437
2 ^1A2 -112.7481175291
3 ^1A2 -112.3940298847
1 ^3A2 -112.7774799284
2 ^3A2 -112.7600558111
3 ^3A2 -112.4414119213
Total SCF energy: -112.6389429573
Total RSTAR energy: -112.9760776098
Total CC3 energy: -113.0034355612
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2363118 | 6.43037 | 51864.436 | 90.99 |
| ^1A1 | 2 | 0.3683879 | 10.02434 | 80851.791 | 85.65 |
| ^1A1 | 3 | 0.5039159 | 13.71225 | 110596.764 | 1.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1800416 | 4.89918 | 39514.559 | 98.32 |
| ^3A1 | 2 | 0.2101602 | 5.71875 | 46124.833 | 97.69 |
| ^3A1 | 3 | 0.4548054 | 12.37589 | 99818.251 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2420912 | 6.58764 | 53132.881 | 92.90 |
| ^1B1 | 2 | 0.4020106 | 10.93926 | 88231.118 | 45.54 |
| ^1B1 | 3 | 0.5041914 | 13.71975 | 110657.215 | 32.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1766371 | 4.80654 | 38767.371 | 98.28 |
| ^3B1 | 2 | 0.3559296 | 9.68534 | 78117.508 | 88.52 |
| ^3B1 | 3 | 0.4127319 | 11.23101 | 90584.176 | 33.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2420912 | 6.58764 | 53132.881 | 92.90 |
| ^1B2 | 2 | 0.4020106 | 10.93926 | 88231.118 | 45.54 |
| ^1B2 | 3 | 0.5041914 | 13.71975 | 110657.215 | 32.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1766371 | 4.80654 | 38767.371 | 98.28 |
| ^3B2 | 2 | 0.3559296 | 9.68534 | 78117.508 | 88.52 |
| ^3B2 | 3 | 0.4127319 | 11.23101 | 90584.176 | 33.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2328202 | 6.33536 | 51098.122 | 89.46 |
| ^1A2 | 2 | 0.2363051 | 6.43019 | 51862.979 | 86.44 |
| ^1A2 | 3 | 0.5039164 | 13.71226 | 110596.862 | 0.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2101504 | 5.71848 | 46122.673 | 97.69 |
| ^3A2 | 2 | 0.2251566 | 6.12682 | 49416.172 | 96.77 |
| ^3A2 | 3 | 0.4536017 | 12.34313 | 99554.074 | 1.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7671238010
2 ^1A1 -112.6350476942
3 ^1A1 -112.4995196214
1 ^3A1 -112.8233939833
2 ^3A1 -112.7932753574
3 ^3A1 -112.5486301412
1 ^1B1 -112.7613443381
2 ^1B1 -112.6014250037
3 ^1B1 -112.4992441875
1 ^3B1 -112.8267984182
2 ^3B1 -112.6475060008
3 ^3B1 -112.5907036850
1 ^1B2 -112.7613443381
2 ^1B2 -112.6014250037
3 ^1B2 -112.4992441875
1 ^3B2 -112.8267984182
2 ^3B2 -112.6475060008
3 ^3B2 -112.5907036850
1 ^1A2 -112.7706153841
2 ^1A2 -112.7671304394
3 ^1A2 -112.4995191766
1 ^3A2 -112.7932851998
2 ^3A2 -112.7782789140
3 ^3A2 -112.5498338199
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1870.533 248.140
Date and time (Linux) : Wed Oct 9 14:41:10 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 minutes 11 seconds
Total wall time used in DALTON: 4 minutes 8 seconds
Date and time (Linux) : Wed Oct 9 14:41:10 2019
Host name : nazare077.cluster
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