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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 14:39:08 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.51437913 Isotope 1
6 : 0.00000000 0.00000000 -0.68562087 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 -0.6856208708
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.764705 0.000000 1.000000 0.000000
IC 2.764705 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 182796.72 MHz ( 6.097442 cm-1)
@ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
-0.040899
Huckel EWMO eigenvalues for symmetry : 2
-0.848368 -0.174732
Huckel EWMO eigenvalues for symmetry : 3
-0.848368 -0.174732
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:08 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -109.514915345 4.68D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.944776
@ MULPOP C -0.36; O 0.36;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -110.451305736 1.46D+00 -9.36D-01 5 1 1 0
Virial theorem: -V/T = 1.899799
@ MULPOP C -0.12; O 0.12;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -110.517747265 2.48D-01 -6.64D-02 5 1 1 0
Virial theorem: -V/T = 1.917039
@ MULPOP C -0.45; O 0.45;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -110.522629467 7.01D-02 -4.88D-03 5 1 1 0
Virial theorem: -V/T = 1.917199
@ MULPOP C -0.45; O 0.45;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -110.522988952 1.54D-02 -3.59D-04 5 1 1 0
Virial theorem: -V/T = 1.917436
@ MULPOP C -0.48; O 0.48;
-----------------------------------------------------------------------------
@ 6 -110.523007706 1.55D-03 -1.88D-05 5 1 1 0
Virial theorem: -V/T = 1.917360
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 7 -110.523007888 1.61D-04 -1.82D-07 5 1 1 0
Virial theorem: -V/T = 1.917369
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 8 -110.523007890 1.13D-05 -1.79D-09 5 1 1 0
Virial theorem: -V/T = 1.917368
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 9 -110.523007890 1.49D-06 -1.15D-11 5 1 1 0
Virial theorem: -V/T = 1.917368
@ MULPOP C -0.49; O 0.49;
-----------------------------------------------------------------------------
@ 10 -110.523007890 3.59D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -110.523007889973 3.59D-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 -20.72256253 -11.39133486 -1.69438238 -0.78318031 -0.46272850
0.39415988 0.61671104 1.05738956 1.33947736 1.69506844
2.26160909 2.74812229 3.18999510 4.21840240 5.75909725
8.13359643
2 B1 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635
4.05762245
3 B2 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635
4.05762245
4 A2 1.33947736 3.18999510
E(LUMO) : 0.33526702 au (symmetry 2)
- E(HOMO) : -0.46272850 au (symmetry 1)
------------------------------------------
gap : 0.79799552 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -110.523007889973
@ Nuclear repulsion: 40.000000000000
@ Electronic energy: -150.523007889973
@ Final gradient norm: 0.000000359220
Date and time (Linux) : Wed Oct 9 14:39:08 2019
Host name : nazare062.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0031 0.9927 -0.1225 0.0797 -0.0055 0.0807 -0.0223
2 C :s -0.0196 0.0064 0.5997 -0.2990 -0.5920 0.1836 -0.4533
3 C :s 0.0092 0.0006 -0.2648 0.2336 -0.2883 2.2477 1.9245
4 C :pz -0.0036 0.0308 0.5666 -0.5253 0.6586 0.1699 0.8737
5 C :pz 0.0021 -0.0116 -0.2272 0.2160 -0.0868 1.6217 -1.2280
6 C :dxx 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278
7 C :dyy 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278
8 C :dzz 0.0021 0.0098 0.0831 -0.0774 0.0516 -0.0112 -0.1986
9 O :s 1.0036 -0.0248 -0.0753 0.0425 -0.0235 0.0681 0.0344
10 O :s 0.0223 0.0118 0.8101 0.3397 0.2182 -0.1560 0.1651
11 O :s -0.0099 -0.0206 -0.5102 0.4377 -0.0568 -2.5619 -0.7261
12 O :pz -0.0152 -0.0316 -0.4137 1.0112 -0.0981 -0.1386 -0.1511
13 O :pz 0.0078 0.0190 0.2876 -0.2707 0.1177 0.1412 0.9344
14 O :dxx -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173
15 O :dyy -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173
16 O :dzz 0.0008 0.0041 0.0218 -0.0169 0.0176 0.0184 -0.0493
Orbital 8 9 10 11 12 13 14
1 C :s -0.7957 -0.0000 -0.0530 0.8295 -0.1082 0.0000 -1.1980
2 C :s -3.1975 -0.0000 -0.3002 3.3093 -1.8167 0.0000 -2.4063
3 C :s 1.9954 0.0000 -1.6690 -0.1619 0.1615 -0.0000 0.6590
4 C :pz 0.3020 -0.0000 -0.2847 0.2647 0.7263 0.0000 0.8086
5 C :pz -0.1002 0.0000 -1.1979 0.5039 0.1186 -0.0000 -0.5470
6 C :dxx -0.1634 -0.4756 0.3122 0.2992 0.9326 -0.2970 -0.5052
7 C :dyy -0.1634 0.4756 0.3122 0.2992 0.9326 0.2970 -0.5052
8 C :dzz -0.2086 -0.0000 -0.6497 -0.4296 1.1240 -0.0000 0.2598
9 O :s -0.0253 0.0000 -0.0920 0.8586 -0.0032 -0.0000 -0.9876
10 O :s 0.0046 0.0000 -0.8743 2.9646 -0.0064 -0.0000 -3.3118
11 O :s 1.4983 0.0000 3.7766 -6.5328 -2.1512 0.0000 5.6367
12 O :pz 0.8946 -0.0000 -0.1098 0.7347 -0.5748 0.0000 0.1378
13 O :pz -2.3853 0.0000 0.5081 0.9361 0.9640 -0.0000 -2.0275
14 O :dxx 0.0498 -0.0496 -0.0602 0.0252 -0.1731 0.5585 -0.3690
15 O :dyy 0.0498 0.0496 -0.0602 0.0252 -0.1731 -0.5585 -0.3690
16 O :dzz -0.0984 -0.0000 -0.1148 0.3212 0.3573 0.0000 0.5292
Orbital 15
1 C :s -1.3462
2 C :s -4.5354
3 C :s 0.8549
4 C :pz -2.1279
5 C :pz 0.2426
6 C :dxx 0.0788
7 C :dyy 0.0788
8 C :dzz -0.3742
9 O :s 0.8461
10 O :s 4.7381
11 O :s 2.3565
12 O :pz -0.9268
13 O :pz -0.4739
14 O :dxx -0.8044
15 O :dyy -0.8044
16 O :dzz -0.6392
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814
2 C :px -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971
3 C :dxz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422
4 O :px 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053
5 O :px -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301
6 O :dxz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814
2 C :py -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971
3 C :dyz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422
4 O :py 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053
5 O :py -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301
6 O :dyz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9512 -0.5941
2 O :dxy 0.0992 1.1171
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:39:08 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7226
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3913
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -110.7366043084919767
Iter. 1: Coupled cluster CC2 energy : -110.7365833263508108
Iter. 2: Coupled cluster CC2 energy : -110.7373688282998785
Iter. 3: Coupled cluster CC2 energy : -110.7374436398377497
Iter. 4: Coupled cluster CC2 energy : -110.7374287005796560
Iter. 5: Coupled cluster CC2 energy : -110.7374291065747229
Iter. 6: Coupled cluster CC2 energy : -110.7374292549701806
Iter. 7: Coupled cluster CC2 energy : -110.7374292447141073
Iter. 8: Coupled cluster CC2 energy : -110.7374292423081386
CC2 energy converged to within 0.10D-07 is -110.737429242308
Final 2-norm of the CC vector function: 3.53568710D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.5230078900
Total MP2 energy: -110.7366043085
Total CC2 energy: -110.7374292423
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5544762044 15.0880650336
2 0.7545048337 20.5311209185
3 0.7911800847 21.5291052632
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.182953037894379
@@ 1 2 -109.982924408594457
@@ 1 3 -109.946249157637951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5280 %
Double Excitation Contribution : 2.4720 %
||T1||/||T2|| : 6.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.984885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.036129 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.082123 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.047361 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054509 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1400 %
Double Excitation Contribution : 1.8600 %
||T1||/||T2|| : 7.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.557097 |
| 1 1 | 2 3 | 24 | | 0.804311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.035238 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.045777 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.031362 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.031362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3774 %
Double Excitation Contribution : 2.6226 %
||T1||/||T2|| : 6.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.800485 |
| 1 1 | 2 3 | 24 | | -0.551397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.051741 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.036100 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.033845 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.044516 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.039544 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.044516 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.039544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032389
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5331109175 14.5066860015
2 0.6271999754 17.0669795057
3 0.7312369792 19.8979703895
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.204318324849552
@@ 1 2 -110.110229266957901
@@ 1 3 -110.006192263108616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3530 %
Double Excitation Contribution (+/-): 0.1528 % / 0.4943 %
||T1||/||T2|| : 12.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.993020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031997 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.024620 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | -0.019368 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026761 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | -0.019368 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7913 %
Double Excitation Contribution (+/-): 0.0506 % / 0.1581 %
||T1||/||T2|| : 21.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.989796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.009600 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.012559 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | 0.010404 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.009766 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.009766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199791
Printed all double excitations greater than 0.009137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1012 %
Double Excitation Contribution (+/-): 0.3058 % / 0.5930 %
||T1||/||T2|| : 10.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.972500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.020639 |
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.021029 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.022066 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026005 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.020320 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.022634 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.022066 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026005 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.020320 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018961
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4917286584 13.3806174499
2 0.7131320048 19.4053089756
3 0.8123348951 22.1047569378
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.245700583938927
@@ 2 2 -110.024297237486394
@@ 2 3 -109.925094347205984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6021 %
Double Excitation Contribution : 2.3979 %
||T1||/||T2|| : 6.3799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.983887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.043943 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090543 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.050703 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.039935 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.039099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7022 %
Double Excitation Contribution : 3.2978 %
||T1||/||T2|| : 5.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.969100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057454 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.040831 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.036906 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.061336 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.048966 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.072435 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5085 %
Double Excitation Contribution : 1.4915 %
||T1||/||T2|| : 8.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.981817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.036046 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.032256 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.024476 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.027725 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.027138 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.028984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024425
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4158570532 11.3160460519
2 0.6921913925 18.8354859288
3 0.7490233502 20.3819621656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.321572189077713
@@ 2 2 -110.045237849783931
@@ 2 3 -109.988405892067320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6172 %
Double Excitation Contribution (+/-): 0.0782 % / 0.3046 %
||T1||/||T2|| : 16.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.979346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025164 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.016462 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017500 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (+) 470 | -0.012839 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199617
Printed all double excitations greater than 0.012374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.3381 % / 0.7635 %
||T1||/||T2|| : 9.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.967947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.029580 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.025067 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029792 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.022066 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023906 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.027124 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.024846 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6342 %
Double Excitation Contribution (+/-): 0.0938 % / 0.2720 %
||T1||/||T2|| : 16.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.965271 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.015599 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012145 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.016863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4917286584 13.3806174499
2 0.7131320048 19.4053089756
3 0.8123348951 22.1047569378
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.245700583938913
@@ 3 2 -110.024297237486380
@@ 3 3 -109.925094347205999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6021 %
Double Excitation Contribution : 2.3979 %
||T1||/||T2|| : 6.3799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.983887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.043943 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090543 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.050703 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.039099 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.039935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7022 %
Double Excitation Contribution : 3.2978 %
||T1||/||T2|| : 5.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.969100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057454 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.040831 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.036906 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072435 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050096 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.061336 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.048966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5085 %
Double Excitation Contribution : 1.4915 %
||T1||/||T2|| : 8.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.981817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.036046 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.024476 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.032256 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.027725 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.027138 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.028984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4158570532 11.3160460519
2 0.6921913925 18.8354859288
3 0.7490233502 20.3819621656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.321572189077713
@@ 3 2 -110.045237849783931
@@ 3 3 -109.988405892067320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6172 %
Double Excitation Contribution (+/-): 0.0782 % / 0.3046 %
||T1||/||T2|| : 16.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.979346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025164 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.016462 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018078 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017500 |
| 4 2 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | 0.012839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199617
Printed all double excitations greater than 0.012374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.3381 % / 0.7635 %
||T1||/||T2|| : 9.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.967947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.029580 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027124 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.024846 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023777 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.029792 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023906 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.025067 |
| 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.022066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6342 %
Double Excitation Contribution (+/-): 0.0938 % / 0.2720 %
||T1||/||T2|| : 16.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.965271 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.015599 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012145 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.016863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012096
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9269528226 25.2236694003
2 0.9270472582 25.2262391238
3 1.2256572061 33.3518291446
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.810476419709104
@@ 4 2 -109.810381984104225
@@ 4 3 -109.511772036218517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4926 %
Double Excitation Contribution : 2.5074 %
||T1||/||T2|| : 6.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685415 |
| 3 2 | 1 1 | 7 | | -0.685415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.035010 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038859 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038859 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.035010 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.035010 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.035010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1248 %
Double Excitation Contribution : 2.8752 %
||T1||/||T2|| : 5.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.686961 |
| 3 2 | 1 1 | 7 | | 0.686961 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.044998 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.040561 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.039318 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.039318 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.037381 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.037381 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.040561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.033913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8491 %
Double Excitation Contribution : 2.1509 %
||T1||/||T2|| : 6.7447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | -0.691260 |
| 3 2 | 2 1 | 8 | | -0.691260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007676 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 29 | -0.007676 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 31 | 0.007050 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | 35 | -0.019766 |
| 3 2 1 1 | 4 2 2 1 | 9 2 | 37 | -0.007616 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | 38 | -0.008131 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | 39 | -0.011466 |
| 3 2 1 1 | 2 2 3 1 | 12 2 | 40 | -0.008751 |
| 3 2 1 1 | 3 2 3 1 | 13 2 | 41 | 0.009197 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 58 | 0.007050 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | 147 | -0.006113 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | 170 | -0.019766 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | 174 | -0.006113 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 175 | -0.013990 |
| 3 2 1 1 | 2 4 1 2 | 2 9 | 226 | -0.007616 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | 254 | -0.008131 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | 282 | -0.011466 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.017935 |
| 3 2 1 1 | 2 2 1 3 | 2 12 | 310 | -0.008751 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.017935 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.026210 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | 321 | -0.011425 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | 338 | 0.009197 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | 348 | -0.011425 |
| 4 2 2 1 | 1 2 1 2 | 16 7 | 184 | 0.009050 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | 296 | 0.012673 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | 297 | 0.012740 |
| 4 2 2 1 | 2 3 1 3 | 17 13 | 353 | -0.006668 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | 47 | 0.016616 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | 51 | -0.011786 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | 55 | -0.011715 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | 56 | -0.009700 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | 298 | 0.007124 |
| 1 2 3 1 | 2 2 1 3 | 19 12 | 327 | -0.009924 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | 422 | -0.011715 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | 450 | -0.009700 |
| 3 1 1 2 | 2 3 2 1 | 7 18 | 483 | 0.009050 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | 487 | 0.012673 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | 515 | 0.012740 |
| 3 1 1 2 | 3 4 3 1 | 13 19 | 517 | -0.006668 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | 543 | 0.007124 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | 562 | -0.016616 |
| 3 1 1 2 | 2 6 3 1 | 12 21 | 572 | 0.009924 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | 674 | 0.011786 |
| 4 1 2 2 | 2 1 1 1 | 17 16 | 437 | 0.006143 |
| 4 1 2 2 | 1 3 1 1 | 16 18 | 492 | 0.008278 |
| 4 1 2 2 | 2 4 1 1 | 17 19 | 521 | -0.006166 |
| 1 1 3 2 | 4 1 1 1 | 21 16 | 441 | -0.006906 |
| 1 1 3 2 | 10 4 1 1 | 27 19 | 531 | 0.006143 |
| 1 1 3 2 | 10 8 1 1 | 27 23 | 643 | -0.006906 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.010530 |
| 4 1 1 1 | 1 8 3 2 | 5 19 | 1077 | -0.006532 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | 1089 | 0.009067 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | 1090 | 0.009982 |
| 4 1 1 1 | 1 9 3 2 | 5 20 | 1093 | -0.006962 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.007578 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | 1121 | 0.027558 |
| 4 1 1 1 | 1 11 2 2 | 3 22 | 1123 | 0.009146 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.021476 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | 1126 | 0.025819 |
| 4 1 1 1 | 1 2 1 3 | 1 24 | 1153 | -0.008431 |
| 4 1 1 1 | 2 8 3 3 | 6 30 | 1254 | 0.006075 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.009388 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.016955 |
| 4 1 1 1 | 1 11 1 3 | 1 33 | 1297 | -0.006532 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | 1301 | 0.009389 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.016955 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.011056 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | 1082 | -0.007006 |
| 3 1 2 1 | 1 9 1 2 | 7 20 | 1095 | -0.005918 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.015924 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | 1098 | 0.008555 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.023429 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | 1111 | -0.008668 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | 1112 | 0.009894 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | 1127 | -0.007516 |
| 3 1 2 1 | 2 11 1 2 | 8 22 | 1128 | 0.008281 |
| 3 1 2 1 | 5 2 1 3 | 11 24 | 1163 | 0.013360 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | 0.006708 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.011056 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | 1304 | -0.009067 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | 1305 | 0.009982 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | -0.009388 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.006708 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | 1086 | 0.009389 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | 1102 | -0.008393 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.026076 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | 1152 | -0.010136 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | 1168 | 0.016360 |
| 2 1 3 1 | 1 10 1 3 | 12 32 | 1292 | -0.007006 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.010530 |
| 2 1 3 1 | 1 11 1 3 | 12 33 | 1308 | 0.006962 |
| 2 1 3 1 | 3 11 1 3 | 14 33 | 1310 | -0.005918 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.015924 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | 1313 | 0.008555 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.023429 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | 1317 | -0.008393 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.021476 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | 1378 | 0.016360 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.007578 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | 1336 | 0.025819 |
| 3 2 2 2 | 3 2 1 1 | 9 35 | 1337 | -0.007516 |
| 3 2 2 2 | 4 2 1 1 | 10 35 | 1338 | 0.008281 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.026076 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | 1367 | -0.010136 |
| 3 2 2 2 | 2 4 1 1 | 8 37 | 1368 | -0.008431 |
| 3 2 2 2 | 1 5 1 1 | 7 38 | 1383 | 0.013360 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | 1326 | 0.008668 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | 1327 | 0.009894 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | 1341 | 0.027558 |
| 2 2 3 2 | 4 2 1 1 | 15 35 | 1343 | 0.009146 |
| 3 3 2 3 | 2 5 1 1 | 8 43 | 1464 | 0.006075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.005866
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9036861925 24.5905521886
2 0.9261805458 25.2026546808
3 1.1929334081 32.4613693055
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.833743049835434
@@ 4 2 -109.811248696462215
@@ 4 3 -109.544495834180864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2251 %
Double Excitation Contribution (+/-): 0.2256 % / 0.5493 %
||T1||/||T2|| : 11.3162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683661 |
| 3 2 | 1 1 | 7 | | 0.683661 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.018752 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.018752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0548 %
Double Excitation Contribution (+/-): 0.2560 % / 0.6892 %
||T1||/||T2|| : 10.2373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.690496 |
| 3 2 | 1 1 | 7 | | 0.690496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.022395 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.019539 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.019539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4064 %
Double Excitation Contribution (+/-): 0.1313 % / 0.4623 %
||T1||/||T2|| : 12.9402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | -0.684879 |
| 3 2 | 2 1 | 8 | | -0.684879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003370 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 29 | 0.003370 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | -0.003635 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | 0.004283 |
| 3 2 1 1 | 4 2 2 1 | 9 2 | (-) 37 | 0.003631 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | 0.003998 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005961 |
| 3 2 1 1 | 3 2 3 1 | 13 2 | (-) 41 | -0.004393 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | 0.003635 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | -0.004235 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | -0.004283 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | 0.004235 |
| 3 2 1 1 | 2 4 1 2 | 2 9 | (-) 226 | -0.003631 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | -0.003998 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.005117 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005961 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.010953 |
| 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.005117 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.010953 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 321 | 0.004401 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | (-) 338 | 0.004393 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 348 | -0.004401 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | 0.007035 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | 0.005714 |
| 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | 0.006565 |
| 4 2 2 1 | 2 3 1 3 | 17 13 | (-) 353 | -0.003482 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | -0.005786 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | 0.004786 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | -0.004357 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | 0.007915 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | (+) 56 | -0.003132 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | 0.005780 |
| 1 2 3 1 | 4 2 1 2 | 21 7 | (-) 189 | -0.003377 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | 0.003790 |
| 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.003917 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | -0.004357 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | -0.007915 |
| 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.003917 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | (+) 450 | -0.003132 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | -0.005780 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | -0.007035 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | -0.005714 |
| 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | -0.006565 |
| 3 1 1 2 | 3 4 3 1 | 13 19 | (-) 517 | 0.003482 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | -0.003790 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | -0.005786 |
| 3 1 1 2 | 2 8 2 1 | 7 23 | (-) 623 | 0.003377 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | 0.004786 |
| 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | 0.004528 |
| 4 1 2 2 | 2 6 1 1 | 17 21 | (+) 577 | 0.003209 |
| 1 1 3 2 | 4 6 1 1 | 21 21 | (-) 581 | -0.003286 |
| 1 1 3 2 | 2 8 1 1 | 19 23 | (+) 635 | 0.003218 |
| 1 1 3 2 | 2 8 1 1 | 19 23 | (-) 635 | -0.003286 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.005545 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.004420 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | -0.003687 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | -0.004450 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | 0.004155 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | -0.004898 |
| 4 1 1 1 | 1 9 3 2 | 5 20 | (-) 1093 | 0.003422 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.003600 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | -0.003916 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | -0.012107 |
| 4 1 1 1 | 1 11 2 2 | 3 22 | (-) 1123 | -0.003994 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.010115 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | 0.004824 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | -0.011250 |
| 4 1 1 1 | 1 2 1 3 | 1 24 | (-) 1153 | 0.004007 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.005182 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.005495 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.009941 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.004420 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | -0.004616 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.006131 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.009941 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.005714 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.006799 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.005622 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.004134 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | 0.003298 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | -0.007770 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | -0.004135 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | -0.009811 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | 0.011435 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.004229 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | 0.003492 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | -0.004856 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | (+) 1127 | -0.003179 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | (-) 1127 | 0.003456 |
| 3 1 2 1 | 2 11 1 2 | 8 22 | (-) 1128 | -0.003561 |
| 3 1 2 1 | 5 2 1 3 | 11 24 | (-) 1163 | -0.003304 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.004099 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.004413 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.005714 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | 0.003687 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | 0.004450 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | 0.004155 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | -0.004898 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.005182 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.005495 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.004099 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.004413 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | -0.004616 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | 0.004093 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.012340 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.004405 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | -0.004756 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.006131 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.004134 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.005545 |
| 2 1 3 1 | 1 11 1 3 | 12 33 | (-) 1308 | -0.003422 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | 0.003298 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | -0.007770 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | -0.004135 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | -0.009811 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | 0.011435 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | 0.004093 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.006799 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.010115 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.005622 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | -0.004824 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | -0.004756 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.003600 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | -0.011250 |
| 3 2 2 2 | 3 2 1 1 | 9 35 | (-) 1337 | 0.003456 |
| 3 2 2 2 | 4 2 1 1 | 10 35 | (-) 1338 | -0.003561 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.012340 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.004405 |
| 3 2 2 2 | 2 4 1 1 | 8 37 | (-) 1368 | 0.004007 |
| 3 2 2 2 | 1 5 1 1 | 7 38 | (-) 1383 | -0.003304 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | -0.003916 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | -0.004229 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | 0.003492 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | -0.004856 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | -0.012107 |
| 2 2 3 2 | 4 2 1 1 | 15 35 | (-) 1343 | -0.003994 |
| 2 3 3 3 | 2 2 1 1 | 13 40 | (+) 1421 | 0.003179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003082
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -110.7374292423081386
Iter. 1: Coupled cluster CCSD energy : -110.7480908432382591
Iter. 2: Coupled cluster CCSD energy : -110.7514215055490467
Iter. 3: Coupled cluster CCSD energy : -110.7514173365306789
Iter. 4: Coupled cluster CCSD energy : -110.7514245711988963
Iter. 5: Coupled cluster CCSD energy : -110.7514245854050756
Iter. 6: Coupled cluster CCSD energy : -110.7514244607788498
Iter. 7: Coupled cluster CCSD energy : -110.7514245611971972
Iter. 8: Coupled cluster CCSD energy : -110.7514245521691976
CCSD energy converged to within 0.10D-07 is -110.751424552169
Final 2-norm of the CC vector function: 5.54385775D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7374292423
Total CCSD energy: -110.7514245522
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5498350317 14.9617722991
2 0.7504767375 20.4215108454
3 0.7892628284 21.4769340660
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.201589520491069
@@ 1 2 -110.000947814644064
@@ 1 3 -109.962161723778706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0698 %
Double Excitation Contribution : 3.9302 %
||T1||/||T2|| : 4.9441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.977376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.109005 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061447 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.064531 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.064531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0407 %
Double Excitation Contribution : 2.9593 %
||T1||/||T2|| : 5.7265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.503553 |
| 1 1 | 2 3 | 24 | | 0.832351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.034585 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.076686 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.038878 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4955 %
Double Excitation Contribution : 3.5045 %
||T1||/||T2|| : 5.2474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.828228 |
| 1 1 | 2 3 | 24 | | -0.494331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.056034 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.048089 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.048639 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.042752 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.039948 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.042752 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.039948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037440
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5300101296 14.4223092707
2 0.6283750303 17.0989543761
3 0.7299827639 19.8638414553
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.221414422608206
@@ 1 2 -110.123049521917281
@@ 1 3 -110.021441788264354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0349 %
Double Excitation Contribution (+/-): 0.1549 % / 0.8101 %
||T1||/||T2|| : 10.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.991511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044670 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.029440 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.032599 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.032599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6344 %
Double Excitation Contribution (+/-): 0.0599 % / 0.3057 %
||T1||/||T2|| : 16.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.989031 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.016264 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016477 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | 0.012257 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.012713 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.012713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9715 %
Double Excitation Contribution (+/-): 0.3033 % / 0.7252 %
||T1||/||T2|| : 9.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.971134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.022300 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.020998 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.025916 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026145 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023294 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026145 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020283
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4854256250 13.2091031864
2 0.7148136035 19.4510676021
3 0.8092910821 22.0219305740
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.265998927198154
@@ 2 2 -110.036610948713346
@@ 2 3 -109.942133470021162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7716 %
Double Excitation Contribution : 4.2284 %
||T1||/||T2|| : 4.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.974601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.052373 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.132103 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.066477 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.047619 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.045931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1438 %
Double Excitation Contribution : 3.8562 %
||T1||/||T2|| : 4.9932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.965513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057015 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044195 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.055172 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.058665 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047652 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074642 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1404 %
Double Excitation Contribution : 2.8596 %
||T1||/||T2|| : 5.8284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.974534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.065135 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.045749 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.034910 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041646 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.038477 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.040138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033820
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149501727 11.2913685778
2 0.6931954643 18.8628081128
3 0.7464123319 20.3109127413
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.336474379453080
@@ 2 2 -110.058229087829062
@@ 2 3 -110.005012220308927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3811 %
Double Excitation Contribution (+/-): 0.0799 % / 0.5390 %
||T1||/||T2|| : 12.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038264 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.022617 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.021237 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.022929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7840 %
Double Excitation Contribution (+/-): 0.3038 % / 0.9122 %
||T1||/||T2|| : 9.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.965845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030102 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.022643 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.025932 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022117 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029238 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023679 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.024356 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3115 %
Double Excitation Contribution (+/-): 0.1165 % / 0.5720 %
||T1||/||T2|| : 12.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.965093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.016795 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019310 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.024903 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022376 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.023955 |
| 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016595
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4854256250 13.2091031864
2 0.7148136035 19.4510676021
3 0.8092910821 22.0219305740
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.265998927198154
@@ 3 2 -110.036610948713331
@@ 3 3 -109.942133470021162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7716 %
Double Excitation Contribution : 4.2284 %
||T1||/||T2|| : 4.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.974601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.052373 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.132103 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.066477 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.045931 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.047619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1438 %
Double Excitation Contribution : 3.8562 %
||T1||/||T2|| : 4.9932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.965513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.057015 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044195 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.055172 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074642 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050974 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.058665 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1404 %
Double Excitation Contribution : 2.8596 %
||T1||/||T2|| : 5.8284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.974534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.065135 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.034910 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.045749 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.041646 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.038477 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.040138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033820
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149501727 11.2913685778
2 0.6931954643 18.8628081128
3 0.7464123319 20.3109127413
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.336474379453080
@@ 3 2 -110.058229087829062
@@ 3 3 -110.005012220308927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3811 %
Double Excitation Contribution (+/-): 0.0799 % / 0.5390 %
||T1||/||T2|| : 12.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.038264 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.022617 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022929 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.021237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7840 %
Double Excitation Contribution (+/-): 0.3038 % / 0.9122 %
||T1||/||T2|| : 9.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.965845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.030102 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.022643 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.025932 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.024356 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023182 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.029238 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023679 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3115 %
Double Excitation Contribution (+/-): 0.1165 % / 0.5720 %
||T1||/||T2|| : 12.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.965093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.016795 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019310 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.024903 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022376 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.023955 |
| 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016595
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9176446579 24.9703813554
2 0.9233310675 25.1251164313
3 1.1474349741 31.2232939361
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.833779894231796
@@ 4 2 -109.828093484650267
@@ 4 3 -109.603989578071847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0121 %
Double Excitation Contribution : 6.9879 %
||T1||/||T2|| : 3.6484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.671412 |
| 3 2 | 1 1 | 7 | | 0.671412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.160343 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.062818 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.062818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192886
Printed all double excitations greater than 0.052869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4504 %
Double Excitation Contribution : 3.5496 %
||T1||/||T2|| : 5.2127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.682046 |
| 3 2 | 1 1 | 7 | | -0.682046 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.037719 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.037719 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.051536 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.051536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3769 %
Double Excitation Contribution : 90.6231 %
||T1||/||T2|| : 0.3217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.130148 |
| 3 2 | 1 1 | 7 | | 0.130148 |
| 4 1 | 1 3 | 5 | | 0.239055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.862000 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.212145 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.212145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.061243
Printed all double excitations greater than 0.190392
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9004049809 24.5012658810
2 0.9147922425 24.8927631822
3 1.1271214672 30.6705352947
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.851019571226715
@@ 4 2 -109.836632309697066
@@ 4 3 -109.624303084989975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9999 %
Double Excitation Contribution (+/-): 0.2199 % / 0.7801 %
||T1||/||T2|| : 9.9496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683245 |
| 3 2 | 1 1 | 7 | | 0.683245 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.025549 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.025549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6493 %
Double Excitation Contribution (+/-): 0.2546 % / 2.0961 %
||T1||/||T2|| : 6.4452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.684882 |
| 3 2 | 1 1 | 7 | | 0.684882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.095409 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.034478 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.034478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5426 %
Double Excitation Contribution (+/-): 0.6577 % / 84.7997 %
||T1||/||T2|| : 0.4125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.263166 |
| 3 2 | 1 1 | 7 | | 0.263166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.843879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.076270
Printed all double excitations greater than 0.184886
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -110.7514245521691976
Iter. 1: Coupled cluster CC3 energy : -110.7549579705906808
Iter. 2: Coupled cluster CC3 energy : -110.7550819857265338
Iter. 3: Coupled cluster CC3 energy : -110.7551605447146983
Iter. 4: Coupled cluster CC3 energy : -110.7551659683397673
Iter. 5: Coupled cluster CC3 energy : -110.7551649575055990
Iter. 6: Coupled cluster CC3 energy : -110.7551649664564479
CC3 energy converged to within 0.10D-07 is -110.755164966456
Final 2-norm of the CC vector function: 4.92531523D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7514245522
Total CC3 energy: -110.7551649665
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.789263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5504024806 14.9772133706
2 0.7498446478 20.4043108094
3 0.7900546378 21.4984802967
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.204762485823096
@@ 1 2 -110.005320318643328
@@ 1 3 -109.965110328631027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5346 %
Double Excitation Contribution : 4.4654 %
||T1||/||T2|| : 4.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.045156 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115975 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063587 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.069183 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.069183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6728 %
Double Excitation Contribution : 3.3272 %
||T1||/||T2|| : 5.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.474601 |
| 1 1 | 2 3 | 24 | | 0.847378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.037836 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.079576 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.045113 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.045113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7431 %
Double Excitation Contribution : 4.2569 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.832990 |
| 1 1 | 2 3 | 24 | | -0.477763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065850 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.057437 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.048195 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.051036 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.043304 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.051036 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.043304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041264
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= 0.790055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550403 14.977217
2 0.749845 20.404311
3 0.790056 21.498508
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.965109324255494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5346 %
Double Excitation Contribution : 4.4654 %
||T1||/||T2|| : 4.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.045156 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115975 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063587 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.069183 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.069183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6728 %
Double Excitation Contribution : 3.3272 %
||T1||/||T2|| : 5.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.474588 |
| 1 1 | 2 3 | 24 | | 0.847385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.037835 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.079577 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.045114 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.045114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196645
Printed all double excitations greater than 0.036481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7431 %
Double Excitation Contribution : 4.2569 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.832996 |
| 1 1 | 2 3 | 24 | | -0.477754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.065851 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.057438 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.048194 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.051037 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.043304 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.051037 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.043304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041265
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= 0.749845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550408 14.977365
2 0.749859 20.404701
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.005305985738431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5405 %
Double Excitation Contribution : 4.4595 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.045079 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115889 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063573 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.069134 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.069134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6769 %
Double Excitation Contribution : 3.3231 %
||T1||/||T2|| : 5.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.474669 |
| 1 1 | 2 3 | 24 | | 0.847364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.037773 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.079558 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.045072 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.045072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036459
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550428 14.977915
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.204736704294945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5707 %
Double Excitation Contribution : 4.4293 %
||T1||/||T2|| : 4.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.974823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.044675 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.115453 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063477 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.068895 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.068895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042092
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.729983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5308405661 14.4449065983
2 0.6290102218 17.1162388171
3 0.7320260163 19.9194411822
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.224324400360814
@@ 1 2 -110.126154744665953
@@ 1 3 -110.023138950121947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9154 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9105 %
||T1||/||T2|| : 9.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047224 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031097 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034804 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5986 %
Double Excitation Contribution (+/-): 0.0665 % / 0.3348 %
||T1||/||T2|| : 15.7529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017400 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016927 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.013316 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.013316 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012765 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7570 %
Double Excitation Contribution (+/-): 0.3732 % / 0.8698 %
||T1||/||T2|| : 8.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.969571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023122 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.024598 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.030150 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.023593 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.030237 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024753 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.023593 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.030237 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022298
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= 0.732026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530842 14.444939
2 0.629011 17.116248
3 0.732030 19.919558
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.023134642625735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9154 %
Double Excitation Contribution (+/-): 0.1741 % / 0.9105 %
||T1||/||T2|| : 9.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047224 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031097 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034804 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5986 %
Double Excitation Contribution (+/-): 0.0665 % / 0.3348 %
||T1||/||T2|| : 15.7529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017400 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016927 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.013316 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.013316 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012765 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7570 %
Double Excitation Contribution (+/-): 0.3732 % / 0.8698 %
||T1||/||T2|| : 8.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.969571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | 0.023122 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.024598 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.030150 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.023593 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.030237 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.024753 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.023593 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.030237 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022298
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= 0.629011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530844 14.444998
2 0.629009 17.116208
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.126155864432079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.1736 % / 0.9081 %
||T1||/||T2|| : 9.5628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047156 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031053 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034752 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5994 %
Double Excitation Contribution (+/-): 0.0663 % / 0.3342 %
||T1||/||T2|| : 15.7683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017368 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.016918 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.013304 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.013304 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012752 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012658
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530854 14.445282
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.224310588926571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9215 %
Double Excitation Contribution (+/-): 0.1731 % / 0.9054 %
||T1||/||T2|| : 9.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047073 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031008 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.034697 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.034697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020770
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.809291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4855859032 13.2134645778
2 0.7160416123 19.4844834229
3 0.8081284373 21.9902933977
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.269579063297741
@@ 2 2 -110.039123354145559
@@ 2 3 -109.947036529180806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3380 %
Double Excitation Contribution : 4.6620 %
||T1||/||T2|| : 4.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050817 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.049195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2372 %
Double Excitation Contribution : 4.7628 %
||T1||/||T2|| : 4.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.960805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069189 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051314 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086354 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7775 %
Double Excitation Contribution : 3.2225 %
||T1||/||T2|| : 5.4801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.972911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.047829 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.037812 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.041637 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.041312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
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= 0.808128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485586 13.213467
2 0.716040 19.484449
3 0.808129 21.990316
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.947035713478371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3380 %
Double Excitation Contribution : 4.6620 %
||T1||/||T2|| : 4.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050817 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.049195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2372 %
Double Excitation Contribution : 4.7628 %
||T1||/||T2|| : 4.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.960805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069189 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051314 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086354 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7775 %
Double Excitation Contribution : 3.2225 %
||T1||/||T2|| : 5.4801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.972911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | -0.047829 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.037812 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.041637 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.041312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
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= 0.716040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485599 13.213825
2 0.716003 19.483425
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.039162248225310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3499 %
Double Excitation Contribution : 4.6501 %
||T1||/||T2|| : 4.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059039 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137809 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068270 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050735 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.049111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2643 %
Double Excitation Contribution : 4.7357 %
||T1||/||T2|| : 4.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.960951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.066975 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045939 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.064826 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.068858 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051235 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.086005 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043523
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485633 13.214742
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.269532120981822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3769 %
Double Excitation Contribution : 4.6231 %
||T1||/||T2|| : 4.5421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058553 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137428 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068183 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.050548 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | -0.048920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195322
Printed all double excitations greater than 0.043003
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.746412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4155985691 11.3090123407
2 0.6944826235 18.8978334965
3 0.7452850946 20.2802390563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.339566397364294
@@ 2 2 -110.060682342907697
@@ 2 3 -110.009879871811847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5878 %
||T1||/||T2|| : 12.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022416 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5073 %
Double Excitation Contribution (+/-): 0.3758 % / 1.1169 %
||T1||/||T2|| : 8.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026452 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034356 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025488 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028659 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.1313 % / 0.6354 %
||T1||/||T2|| : 11.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.964220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.017996 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020702 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.027138 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022995 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024731 |
| 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
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= 0.745285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415598 11.309006
2 0.694480 18.897765
3 0.745286 20.280251
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.009879447411208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5878 %
||T1||/||T2|| : 12.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022416 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5073 %
Double Excitation Contribution (+/-): 0.3758 % / 1.1169 %
||T1||/||T2|| : 8.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026452 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034356 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025488 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028659 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.1313 % / 0.6354 %
||T1||/||T2|| : 11.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.964221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.017996 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020702 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.027138 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022995 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024731 |
| 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
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= 0.694480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415588 11.308722
2 0.694461 18.897249
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.060703841123015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5878 %
||T1||/||T2|| : 12.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022416 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1138 %
||T1||/||T2|| : 8.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035342 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030437 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026380 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034277 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025464 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.028589 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415629 11.309838
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.339536052111896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3295 %
Double Excitation Contribution (+/-): 0.0868 % / 0.5837 %
||T1||/||T2|| : 12.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039591 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023243 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.022317 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.024215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016377
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.809291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4855859032 13.2134645778
2 0.7160416123 19.4844834229
3 0.8081284373 21.9902933977
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.269579063297741
@@ 3 2 -110.039123354145573
@@ 3 3 -109.947036529180806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3380 %
Double Excitation Contribution : 4.6620 %
||T1||/||T2|| : 4.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.049195 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2372 %
Double Excitation Contribution : 4.7628 %
||T1||/||T2|| : 4.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.960805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086354 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054600 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.069189 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7775 %
Double Excitation Contribution : 3.2225 %
||T1||/||T2|| : 5.4801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.972911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.037812 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.047829 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.041637 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.041312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
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= 0.808128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485586 13.213467
2 0.716040 19.484449
3 0.808129 21.990316
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.947035713478371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3380 %
Double Excitation Contribution : 4.6620 %
||T1||/||T2|| : 4.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059263 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137974 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068307 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.049195 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2372 %
Double Excitation Contribution : 4.7628 %
||T1||/||T2|| : 4.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.960805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.067316 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045966 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.065128 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086354 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054600 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.069189 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7775 %
Double Excitation Contribution : 3.2225 %
||T1||/||T2|| : 5.4801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.972911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071968 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.037812 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | -0.047829 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | 0.044282 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.041637 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.041312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
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= 0.716040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485599 13.213825
2 0.716003 19.483425
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.039162248225324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3499 %
Double Excitation Contribution : 4.6501 %
||T1||/||T2|| : 4.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059039 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137809 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068270 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.049111 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2643 %
Double Excitation Contribution : 4.7357 %
||T1||/||T2|| : 4.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.960951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.066975 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.045939 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.064826 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086005 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054523 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.068858 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043523
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485633 13.214742
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.269532120981836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3769 %
Double Excitation Contribution : 4.6231 %
||T1||/||T2|| : 4.5421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058553 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.137428 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.068183 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | -0.048920 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | -0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195322
Printed all double excitations greater than 0.043003
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.746412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4155985691 11.3090123407
2 0.6944826235 18.8978334965
3 0.7452850946 20.2802390563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.339566397364294
@@ 3 2 -110.060682342907697
@@ 3 3 -110.009879871811847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5878 %
||T1||/||T2|| : 12.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024324 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5073 %
Double Excitation Contribution (+/-): 0.3758 % / 1.1169 %
||T1||/||T2|| : 8.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028659 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024815 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034356 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025488 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.1313 % / 0.6354 %
||T1||/||T2|| : 11.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.964220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.017996 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020702 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.027138 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022995 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024731 |
| 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
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= 0.745285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415598 11.309006
2 0.694480 18.897765
3 0.745286 20.280251
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.009879447411208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5878 %
||T1||/||T2|| : 12.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024324 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5073 %
Double Excitation Contribution (+/-): 0.3758 % / 1.1169 %
||T1||/||T2|| : 8.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035428 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030491 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028659 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024815 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034356 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025488 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.1313 % / 0.6354 %
||T1||/||T2|| : 11.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.964221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.017996 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020702 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.027138 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022995 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024731 |
| 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017512
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= 0.694480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415588 11.308722
2 0.694461 18.897249
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.060703841123015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3247 %
Double Excitation Contribution (+/-): 0.0875 % / 0.5878 %
||T1||/||T2|| : 12.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039735 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023289 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024324 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.3746 % / 1.1138 %
||T1||/||T2|| : 8.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.035342 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.030437 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028589 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024792 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034277 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025464 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415629 11.309838
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.339536052111896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3295 %
Double Excitation Contribution (+/-): 0.0868 % / 0.5837 %
||T1||/||T2|| : 12.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.039591 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023243 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024215 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.022317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.147435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9144542142 24.8835649657
2 0.9234755316 25.1290474980
3 1.0820889893 29.4451392360
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.840710752232937
@@ 4 2 -109.831689434886570
@@ 4 3 -109.673075977201535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1420 %
Double Excitation Contribution : 10.8580 %
||T1||/||T2|| : 2.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.656949 |
| 3 2 | 1 1 | 7 | | 0.656949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.229451 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.077809 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.077809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188830
Printed all double excitations greater than 0.065903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7203 %
Double Excitation Contribution : 4.2797 %
||T1||/||T2|| : 4.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.679454 |
| 3 2 | 1 1 | 7 | | -0.679454 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.041902 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.041902 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.059421 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195673
Printed all double excitations greater than 0.041375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6159 %
Double Excitation Contribution : 90.3841 %
||T1||/||T2|| : 0.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.179634 |
| 3 2 | 1 1 | 7 | | 0.179634 |
| 4 1 | 1 3 | 5 | | 0.173889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.869694 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.190736 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.190736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.062019
Printed all double excitations greater than 0.190141
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= 1.082089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914556 24.886342
2 0.923466 25.128780
3 1.083439 29.481871
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= 1.083439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914555 24.886303
2 0.923467 25.128802
3 1.083412 29.481131
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.671753310240533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2622 %
Double Excitation Contribution : 10.7378 %
||T1||/||T2|| : 2.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.657405 |
| 3 2 | 1 1 | 7 | | 0.657405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.227435 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.077449 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.077449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7361 %
Double Excitation Contribution : 4.2639 %
||T1||/||T2|| : 4.7384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.679518 |
| 3 2 | 1 1 | 7 | | -0.679518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.041827 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.041827 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.059245 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.059245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195690
Printed all double excitations greater than 0.041298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5453 %
Double Excitation Contribution : 90.4547 %
||T1||/||T2|| : 0.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.178121 |
| 3 2 | 1 1 | 7 | | 0.178121 |
| 4 1 | 1 3 | 5 | | 0.175010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.869643 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.191608 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.191608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.061791
Printed all double excitations greater than 0.190215
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= 0.923467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914784 24.892528
2 0.923453 25.128438
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.831711823750084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5322 %
Double Excitation Contribution : 10.4678 %
||T1||/||T2|| : 2.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.658412 |
| 3 2 | 1 1 | 7 | | 0.658412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.222841 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.076614 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.076614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189243
Printed all double excitations greater than 0.064708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7741 %
Double Excitation Contribution : 4.2259 %
||T1||/||T2|| : 4.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.679655 |
| 3 2 | 1 1 | 7 | | -0.679655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.041589 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.041589 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.058815 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.058815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041114
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914797 24.892900
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 -109.840367685234199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5376 %
Double Excitation Contribution : 10.4624 %
||T1||/||T2|| : 2.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.658435 |
| 3 2 | 1 1 | 7 | | 0.658435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.222783 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.076601 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.076601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189249
Printed all double excitations greater than 0.064691
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.127121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9011575231 24.5217435959
2 0.9102649847 24.7695702321
3 1.0595857933 28.8327961248
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.854007443315481
@@ 4 2 -109.844899981737356
@@ 4 3 -109.695579173161434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7926 %
Double Excitation Contribution (+/-): 0.2713 % / 0.9362 %
||T1||/||T2|| : 9.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.682580 |
| 3 2 | 1 1 | 7 | | 0.682580 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029362 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9425 %
Double Excitation Contribution (+/-): 0.3211 % / 3.7363 %
||T1||/||T2|| : 4.8627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.678759 |
| 3 2 | 1 1 | 7 | | 0.678759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.145917 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.044595 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.044595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5294 %
Double Excitation Contribution (+/-): 0.7715 % / 71.6991 %
||T1||/||T2|| : 0.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.362521 |
| 3 2 | 1 1 | 7 | | 0.362521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.776277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.104937
Printed all double excitations greater than 0.170259
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= 1.059586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901136 24.521158
2 0.910418 24.773721
3 1.060992 28.871059
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= 1.060992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901138 24.521218
2 0.910416 24.773690
3 1.060964 28.870286
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.694201455646095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2700 % / 0.9325 %
||T1||/||T2|| : 9.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.682604 |
| 3 2 | 1 1 | 7 | | 0.682604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029277 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0012 %
Double Excitation Contribution (+/-): 0.3195 % / 3.6794 %
||T1||/||T2|| : 4.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.678971 |
| 3 2 | 1 1 | 7 | | 0.678971 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.144363 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.044329 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.044329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1102 %
Double Excitation Contribution (+/-): 0.7722 % / 72.1176 %
||T1||/||T2|| : 0.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.359747 |
| 3 2 | 1 1 | 7 | | 0.359747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.778352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.104135
Printed all double excitations greater than 0.170751
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= 0.910416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901094 24.520011
2 0.910726 24.782128
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= 0.910726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901094 24.520023
2 0.910727 24.782135
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.844438248084330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8074 %
Double Excitation Contribution (+/-): 0.2674 % / 0.9252 %
||T1||/||T2|| : 9.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.682647 |
| 3 2 | 1 1 | 7 | | 0.682647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029094 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1221 %
Double Excitation Contribution (+/-): 0.3159 % / 3.5620 %
||T1||/||T2|| : 4.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.679393 |
| 3 2 | 1 1 | 7 | | 0.679393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.141061 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.043795 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.043795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039385
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901081 24.519651
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.854084356343392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8074 %
Double Excitation Contribution (+/-): 0.2674 % / 0.9252 %
||T1||/||T2|| : 9.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.682647 |
| 3 2 | 1 1 | 7 | | 0.682647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029094 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -110.5230078900
Total MP2 energy: -110.7366043085
Total CC2 energy: -110.7374292423
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5544762 | 15.08807 | 121693.459 | 97.53 |
| ^1A1 | 2 | 0.7545048 | 20.53112 | 165594.669 | 98.14 |
| ^1A1 | 3 | 0.7911801 | 21.52911 | 173643.956 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5331109 | 14.50669 | 117004.321 | 99.35 |
| ^3A1 | 2 | 0.6272000 | 17.06698 | 137654.482 | 99.79 |
| ^3A1 | 3 | 0.7312370 | 19.89797 | 160487.965 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4917287 | 13.38062 | 107921.965 | 97.60 |
| ^1B1 | 2 | 0.7131320 | 19.40531 | 156514.382 | 96.70 |
| ^1B1 | 3 | 0.8123349 | 22.10476 | 178286.900 | 98.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4158571 | 11.31605 | 91270.073 | 99.62 |
| ^3B1 | 2 | 0.6921914 | 18.83549 | 151918.449 | 98.90 |
| ^3B1 | 3 | 0.7490234 | 20.38196 | 164391.622 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4917287 | 13.38062 | 107921.965 | 97.60 |
| ^1B2 | 2 | 0.7131320 | 19.40531 | 156514.382 | 96.70 |
| ^1B2 | 3 | 0.8123349 | 22.10476 | 178286.900 | 98.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4158571 | 11.31605 | 91270.073 | 99.62 |
| ^3B2 | 2 | 0.6921914 | 18.83549 | 151918.449 | 98.90 |
| ^3B2 | 3 | 0.7490234 | 20.38196 | 164391.622 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9269528 | 25.22367 | 203442.627 | 97.49 |
| ^1A2 | 2 | 0.9270473 | 25.22624 | 203463.353 | 97.12 |
| ^1A2 | 3 | 1.2256572 | 33.35183 | 269000.661 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9036862 | 24.59055 | 198336.192 | 99.23 |
| ^3A2 | 2 | 0.9261805 | 25.20265 | 203273.132 | 99.05 |
| ^3A2 | 3 | 1.1929334 | 32.46137 | 261818.618 | 99.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.1829530379
2 ^1A1 -109.9829244086
3 ^1A1 -109.9462491576
1 ^3A1 -110.2043183248
2 ^3A1 -110.1102292670
3 ^3A1 -110.0061922631
1 ^1B1 -110.2457005839
2 ^1B1 -110.0242972375
3 ^1B1 -109.9250943472
1 ^3B1 -110.3215721891
2 ^3B1 -110.0452378498
3 ^3B1 -109.9884058921
1 ^1B2 -110.2457005839
2 ^1B2 -110.0242972375
3 ^1B2 -109.9250943472
1 ^3B2 -110.3215721891
2 ^3B2 -110.0452378498
3 ^3B2 -109.9884058921
1 ^1A2 -109.8104764197
2 ^1A2 -109.8103819841
3 ^1A2 -109.5117720362
1 ^3A2 -109.8337430498
2 ^3A2 -109.8112486965
3 ^3A2 -109.5444958342
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7374292423
Total CCSD energy: -110.7514245522
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5498350 | 14.96177 | 120674.840 | 96.07 |
| ^1A1 | 2 | 0.7504767 | 20.42151 | 164710.604 | 97.04 |
| ^1A1 | 3 | 0.7892628 | 21.47693 | 173223.167 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5300101 | 14.42231 | 116323.777 | 99.03 |
| ^3A1 | 2 | 0.6283750 | 17.09895 | 137912.377 | 99.63 |
| ^3A1 | 3 | 0.7299828 | 19.86384 | 160212.697 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4854256 | 13.20910 | 106538.609 | 95.77 |
| ^1B1 | 2 | 0.7148136 | 19.45107 | 156883.451 | 96.14 |
| ^1B1 | 3 | 0.8092911 | 22.02193 | 177618.860 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4149502 | 11.29137 | 91071.035 | 99.38 |
| ^3B1 | 2 | 0.6931955 | 18.86281 | 152138.818 | 98.78 |
| ^3B1 | 3 | 0.7464123 | 20.31091 | 163818.570 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4854256 | 13.20910 | 106538.609 | 95.77 |
| ^1B2 | 2 | 0.7148136 | 19.45107 | 156883.451 | 96.14 |
| ^1B2 | 3 | 0.8092911 | 22.02193 | 177618.860 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4149502 | 11.29137 | 91071.035 | 99.38 |
| ^3B2 | 2 | 0.6931955 | 18.86281 | 152138.818 | 98.78 |
| ^3B2 | 3 | 0.7464123 | 20.31091 | 163818.570 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9176447 | 24.97038 | 201399.721 | 93.01 |
| ^1A2 | 2 | 0.9233311 | 25.12512 | 202647.744 | 96.45 |
| ^1A2 | 3 | 1.1474350 | 31.22329 | 251832.866 | 9.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9004050 | 24.50127 | 197616.049 | 99.00 |
| ^3A2 | 2 | 0.9147922 | 24.89276 | 200773.688 | 97.65 |
| ^3A2 | 3 | 1.1271215 | 30.67054 | 247374.566 | 14.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.2015895205
2 ^1A1 -110.0009478146
3 ^1A1 -109.9621617238
1 ^3A1 -110.2214144226
2 ^3A1 -110.1230495219
3 ^3A1 -110.0214417883
1 ^1B1 -110.2659989272
2 ^1B1 -110.0366109487
3 ^1B1 -109.9421334700
1 ^3B1 -110.3364743795
2 ^3B1 -110.0582290878
3 ^3B1 -110.0050122203
1 ^1B2 -110.2659989272
2 ^1B2 -110.0366109487
3 ^1B2 -109.9421334700
1 ^3B2 -110.3364743795
2 ^3B2 -110.0582290878
3 ^3B2 -110.0050122203
1 ^1A2 -109.8337798942
2 ^1A2 -109.8280934847
3 ^1A2 -109.6039895781
1 ^3A2 -109.8510195712
2 ^3A2 -109.8366323097
3 ^3A2 -109.6243030850
Total SCF energy: -110.5230078900
Total RSTAR energy: -110.7514245522
Total CC3 energy: -110.7551649665
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5504283 | 14.97791 | 120805.039 | 95.57 |
| ^1A1 | 2 | 0.7498590 | 20.40470 | 164575.022 | 96.68 |
| ^1A1 | 3 | 0.7900556 | 21.49851 | 173397.169 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5308544 | 14.44528 | 116509.068 | 98.92 |
| ^3A1 | 2 | 0.6290091 | 17.11621 | 138051.540 | 99.60 |
| ^3A1 | 3 | 0.7320303 | 19.91956 | 160662.084 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4856328 | 13.21474 | 106584.089 | 95.38 |
| ^1B1 | 2 | 0.7160027 | 19.48343 | 157144.431 | 95.26 |
| ^1B1 | 3 | 0.8081293 | 21.99032 | 177363.868 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4156289 | 11.30984 | 91220.002 | 99.33 |
| ^3B1 | 2 | 0.6944611 | 18.89725 | 152416.598 | 98.51 |
| ^3B1 | 3 | 0.7452855 | 20.28025 | 163571.263 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4856328 | 13.21474 | 106584.089 | 95.38 |
| ^1B2 | 2 | 0.7160027 | 19.48343 | 157144.431 | 95.26 |
| ^1B2 | 3 | 0.8081293 | 21.99032 | 177363.868 | 96.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4156289 | 11.30984 | 91220.002 | 99.33 |
| ^3B2 | 2 | 0.6944611 | 18.89725 | 152416.598 | 98.51 |
| ^3B2 | 3 | 0.7452855 | 20.28025 | 163571.263 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9147973 | 24.89290 | 200774.794 | 89.54 |
| ^1A2 | 2 | 0.9234531 | 25.12844 | 202674.536 | 95.77 |
| ^1A2 | 3 | 1.0834117 | 29.48113 | 237781.372 | 9.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9010806 | 24.51965 | 197764.333 | 98.81 |
| ^3A2 | 2 | 0.9107267 | 24.78213 | 199881.409 | 96.12 |
| ^3A2 | 3 | 1.0609635 | 28.87029 | 232854.573 | 27.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.2047367043
2 ^1A1 -110.0053059857
3 ^1A1 -109.9651093243
1 ^3A1 -110.2243105889
2 ^3A1 -110.1261558644
3 ^3A1 -110.0231346426
1 ^1B1 -110.2695321210
2 ^1B1 -110.0391622482
3 ^1B1 -109.9470357135
1 ^3B1 -110.3395360521
2 ^3B1 -110.0607038411
3 ^3B1 -110.0098794474
1 ^1B2 -110.2695321210
2 ^1B2 -110.0391622482
3 ^1B2 -109.9470357135
1 ^3B2 -110.3395360521
2 ^3B2 -110.0607038411
3 ^3B2 -110.0098794474
1 ^1A2 -109.8403676852
2 ^1A2 -109.8317118238
3 ^1A2 -109.6717533102
1 ^3A2 -109.8540843563
2 ^3A2 -109.8444382481
3 ^3A2 -109.6942014556
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 590.850 86.536
Date and time (Linux) : Wed Oct 9 14:40:35 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 51 seconds
Total wall time used in DALTON: 1 minute 27 seconds
Date and time (Linux) : Wed Oct 9 14:40:35 2019
Host name : nazare062.cluster
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