loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/CO/DZ/co_co-19.out

8170 lines
327 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.81443362 Isotope 1
6 : 0.00000000 0.00000000 -1.08556638 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0855663788
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.930962 0.000000 1.000000 0.000000
IC 6.930962 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72916.15 MHz ( 2.432221 cm-1)
@ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.688874 -11.358512 -1.630637 -0.790807 -0.431393
-0.104678
Huckel EWMO eigenvalues for symmetry : 2
-0.743665 -0.279435
Huckel EWMO eigenvalues for symmetry : 3
-0.743665 -0.279435
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.344327820 2.57D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004379
@ MULPOP C 0.08; O -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.695425431 5.62D-01 -3.51D-01 5 1 1 0
Virial theorem: -V/T = 1.988158
@ MULPOP C -0.01; O 0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.710614950 1.45D-01 -1.52D-02 5 1 1 0
Virial theorem: -V/T = 1.994946
@ MULPOP C -0.06; O 0.06;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.711935778 7.43D-02 -1.32D-03 5 1 1 0
Virial theorem: -V/T = 1.993557
@ MULPOP C -0.02; O 0.02;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.712186466 9.03D-03 -2.51D-04 5 1 1 0
Virial theorem: -V/T = 1.994169
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 6 -112.712192676 1.08D-03 -6.21D-06 5 1 1 0
Virial theorem: -V/T = 1.994115
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 7 -112.712192756 9.17D-05 -7.99D-08 5 1 1 0
Virial theorem: -V/T = 1.994122
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 8 -112.712192756 9.39D-06 -6.21D-10 5 1 1 0
Virial theorem: -V/T = 1.994122
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 9 -112.712192756 1.48D-06 -7.96D-12 5 1 1 0
Virial theorem: -V/T = 1.994122
@ MULPOP C -0.04; O 0.04;
-----------------------------------------------------------------------------
@ 10 -112.712192756 4.56D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.712192756454 4.56D-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 -20.66559075 -11.31783782 -1.61055221 -0.81353108 -0.53095296
0.38627169 0.66356512 1.00565523 1.26660984 1.34579001
1.85973852 2.57747870 2.76493690 2.96418283 4.04750417
6.15678715
2 B1 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930
3.55538662
3 B2 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930
3.55538662
4 A2 1.34579001 2.96418283
E(LUMO) : 0.20786320 au (symmetry 2)
- E(HOMO) : -0.53095296 au (symmetry 1)
------------------------------------------
gap : 0.73881616 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.712192756454
@ Nuclear repulsion: 25.263157894737
@ Electronic energy: -137.975350651191
@ Final gradient norm: 0.000000455896
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.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 -0.0002 1.0010 -0.0297 0.0028 -0.0078 0.0443 0.4538
2 C :s -0.0009 0.0093 0.4657 -0.4814 0.6078 0.1406 2.0046
3 C :s 0.0016 0.0002 -0.1929 0.2108 0.2623 -1.9739 -3.0502
4 C :pz -0.0011 0.0065 0.3626 -0.2327 -0.6635 -0.1144 -0.8311
5 C :pz 0.0010 -0.0021 -0.1553 0.1438 0.1412 -1.7282 0.8303
6 C :dxx 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604
7 C :dyy 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604
8 C :dzz -0.0004 0.0000 0.0277 -0.0097 -0.0200 -0.0122 0.1724
9 O :s 1.0009 -0.0010 -0.0155 0.0031 0.0014 -0.0727 -0.0353
10 O :s 0.0063 0.0021 0.8060 0.4661 -0.1147 0.1507 -0.0587
11 O :s -0.0031 -0.0061 -0.1950 0.1555 0.0262 2.0718 0.3507
12 O :pz -0.0031 -0.0021 -0.2890 0.7932 0.2791 -0.0115 0.2035
13 O :pz 0.0020 0.0032 0.1223 -0.1015 -0.0353 -0.4580 -0.3298
14 O :dxx -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079
15 O :dyy -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079
16 O :dzz -0.0002 0.0006 0.0204 -0.0186 -0.0114 0.0019 0.0034
Orbital 8 9 10 11 12 13 14
1 C :s 0.5864 0.2789 -0.0000 -0.3401 0.0459 -0.0723 0.0000
2 C :s 2.1973 1.3317 -0.0000 -1.3944 -1.3332 1.1557 0.0000
3 C :s -0.9539 -1.4847 -0.0000 -1.4355 0.2439 0.1914 -0.0000
4 C :pz 0.6434 1.0352 0.0000 -0.7434 -0.5045 -1.3892 0.0000
5 C :pz -0.1292 -1.1265 -0.0000 -1.0681 0.3420 0.2226 0.0000
6 C :dxx -0.0050 0.2501 0.4867 0.1424 0.7027 -0.4359 0.1535
7 C :dyy -0.0050 0.2501 -0.4867 0.1424 0.7027 -0.4359 -0.1535
8 C :dzz 0.1817 -0.3720 0.0000 -0.1659 -0.0565 -1.2721 -0.0000
9 O :s -0.0308 -0.0002 -0.0000 -0.7308 0.5623 0.4414 0.0000
10 O :s -0.3045 -0.3418 -0.0000 -2.8028 2.2115 1.6274 0.0000
11 O :s -0.8144 0.6707 0.0000 6.3230 -2.5415 -0.0531 -0.0000
12 O :pz -0.7182 0.5670 0.0000 -0.5410 -1.0408 -0.9830 -0.0000
13 O :pz 2.0803 -0.0160 -0.0000 -0.6997 1.3590 0.0731 0.0000
14 O :dxx -0.0306 -0.0375 0.0529 -0.0917 0.1058 0.0613 -0.5076
15 O :dyy -0.0306 -0.0375 -0.0529 -0.0917 0.1058 0.0613 0.5076
16 O :dzz -0.0097 0.0759 -0.0000 -0.2394 0.0012 0.0070 0.0000
Orbital 15
1 C :s 0.9218
2 C :s 3.5463
3 C :s -1.0385
4 C :pz 2.0444
5 C :pz -0.5214
6 C :dxx -0.1552
7 C :dyy -0.1552
8 C :dzz 0.1808
9 O :s 0.1583
10 O :s 0.4659
11 O :s -2.8759
12 O :pz 0.7578
13 O :pz 0.9559
14 O :dxx 0.3799
15 O :dyy 0.3799
16 O :dzz -0.7313
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243
2 C :px -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943
3 C :dxz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696
4 O :px 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703
5 O :px -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130
6 O :dxz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243
2 C :py -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943
3 C :dyz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696
4 O :py 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703
5 O :py -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130
6 O :dyz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9734 -0.3071
2 O :dxy -0.1058 1.0152
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:53 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.9891758639488017
Iter. 1: Coupled cluster CC2 energy : -112.9889581135627594
Iter. 2: Coupled cluster CC2 energy : -112.9922974635868940
Iter. 3: Coupled cluster CC2 energy : -112.9930447085156260
Iter. 4: Coupled cluster CC2 energy : -112.9929945450834339
Iter. 5: Coupled cluster CC2 energy : -112.9929906224401890
Iter. 6: Coupled cluster CC2 energy : -112.9929918098638950
Iter. 7: Coupled cluster CC2 energy : -112.9929916851148448
Iter. 8: Coupled cluster CC2 energy : -112.9929916426545020
Iter. 9: Coupled cluster CC2 energy : -112.9929916490243755
CC2 energy converged to within 0.10D-07 is -112.992991649024
Final 2-norm of the CC vector function: 3.24694057D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7121927565
Total MP2 energy: -112.9891758639
Total CC2 energy: -112.9929916490
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5003492850 13.6151966338
2 0.5852375261 15.9251231780
3 0.6599620185 17.9584800491
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.492642364007139
@@ 1 2 -112.407754122881826
@@ 1 3 -112.333029630535094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6189 %
Double Excitation Contribution : 2.3811 %
||T1||/||T2|| : 6.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.687011 |
| 3 3 | 1 1 | 61 | | 0.687011 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.054878 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.054878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6707 %
Double Excitation Contribution : 3.3293 %
||T1||/||T2|| : 5.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.921120 |
| 2 2 | 1 1 | 56 | | 0.237857 |
| 3 3 | 1 1 | 61 | | 0.237857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.086239 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.059205 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.046428 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.059205 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.046428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2780 %
Double Excitation Contribution : 3.7220 %
||T1||/||T2|| : 5.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.330231 |
| 2 2 | 1 1 | 56 | | 0.620549 |
| 3 3 | 1 1 | 61 | | 0.620549 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.060323 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.098363 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.060323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038585
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4208064822 11.4507268655
2 0.4570134438 12.4359684097
3 0.5573258583 15.1656080611
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.572185166814009
@@ 1 2 -112.535978205176562
@@ 1 3 -112.435665790695666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3576 %
Double Excitation Contribution (+/-): 0.3004 % / 0.3420 %
||T1||/||T2|| : 12.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.683646 |
| 3 3 | 1 1 | 61 | | 0.683646 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.035796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2749 %
Double Excitation Contribution (+/-): 0.1655 % / 0.5597 %
||T1||/||T2|| : 11.7006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.687934 |
| 3 3 | 1 1 | 61 | | -0.687934 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.042430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0997 %
Double Excitation Contribution (+/-): 0.2457 % / 0.6546 %
||T1||/||T2|| : 10.4919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.987960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032407 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027294 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024162 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027294 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3793275703 10.3220282581
2 0.5837788208 15.8854297871
3 0.7516059542 20.4522383956
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.613664078678838
@@ 2 2 -112.409212828199074
@@ 2 3 -112.241385694774507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8260 %
Double Excitation Contribution : 3.1740 %
||T1||/||T2|| : 5.5232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.050165 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040208 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.040899 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045282 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.065872 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5235 %
Double Excitation Contribution : 5.4765 %
||T1||/||T2|| : 4.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.942333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.111900 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094017 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.066493 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.050933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7676 %
Double Excitation Contribution : 3.2324 %
||T1||/||T2|| : 5.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.974288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.081702 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.050285 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.066060 |
| 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | -0.042198 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.038180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816988810 7.6654164832
2 0.5265547462 14.3282835058
3 0.7247422200 19.7212390010
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.711292767993442
@@ 2 2 -112.466436902848542
@@ 2 3 -112.268249429047700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4235 %
Double Excitation Contribution (+/-): 0.1483 % / 0.4282 %
||T1||/||T2|| : 13.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019463 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.015700 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5031 %
Double Excitation Contribution (+/-): 0.4460 % / 1.0509 %
||T1||/||T2|| : 8.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.970071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041640 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039319 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0757 %
Double Excitation Contribution (+/-): 0.2598 % / 0.6645 %
||T1||/||T2|| : 10.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.957281 |
| 2 1 | 2 5 | 22 | | 0.230248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.035123 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | 0.021578 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | 0.026553 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.031418 |
| 2 1 1 1 | 1 1 4 5 | 16 45 | (-) 1688 | 0.020297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019228
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3793275703 10.3220282581
2 0.5837788208 15.8854297871
3 0.7516059542 20.4522383956
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.613664078678838
@@ 3 2 -112.409212828199074
@@ 3 3 -112.241385694774507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8260 %
Double Excitation Contribution : 3.1740 %
||T1||/||T2|| : 5.5232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040208 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.050165 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.040899 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045282 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049986 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.065872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5235 %
Double Excitation Contribution : 5.4765 %
||T1||/||T2|| : 4.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.942333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094017 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.111900 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.050933 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.066493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7676 %
Double Excitation Contribution : 3.2324 %
||T1||/||T2|| : 5.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.974288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.038180 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.066060 |
| 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | -0.042198 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.081702 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.050285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816988810 7.6654164832
2 0.5265547462 14.3282835058
3 0.7247422200 19.7212390010
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.711292767993442
@@ 3 2 -112.466436902848542
@@ 3 3 -112.268249429047700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4235 %
Double Excitation Contribution (+/-): 0.1483 % / 0.4282 %
||T1||/||T2|| : 13.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019463 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024969 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.015700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5031 %
Double Excitation Contribution (+/-): 0.4460 % / 1.0509 %
||T1||/||T2|| : 8.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.970071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048197 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041640 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0757 %
Double Excitation Contribution (+/-): 0.2598 % / 0.6645 %
||T1||/||T2|| : 10.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.957281 |
| 3 1 | 2 5 | 22 | | 0.230248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.031418 |
| 4 1 2 1 | 2 4 1 5 | 27 48 | (-) 1813 | 0.020297 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.035123 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | 0.021578 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | -0.026553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019228
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889050143 13.3037821853
2 0.5003483508 13.6151712121
3 0.9465928694 25.7581022587
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.504086634761791
@@ 4 2 -112.492643298236217
@@ 4 3 -112.046398779659640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3728 %
Double Excitation Contribution : 2.6272 %
||T1||/||T2|| : 6.0880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.684418 |
| 3 2 | 1 1 | 11 | | -0.684417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.048763 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.048763 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048765 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8212 %
Double Excitation Contribution : 3.1788 %
||T1||/||T2|| : 5.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.684185 |
| 3 2 | 1 1 | 11 | | 0.684215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.036977 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057335 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051970 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.051967 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1738 %
Double Excitation Contribution : 4.8262 %
||T1||/||T2|| : 4.4408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.680304 |
| 3 2 | 2 1 | 12 | | 0.680291 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.073657 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.072336 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.072337 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.073658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043937
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4570121775 12.4359339504
2 0.4863741756 13.2349145617
3 0.9371501642 25.5011531798
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.535979471529714
@@ 4 2 -112.506617473437416
@@ 4 3 -112.055841484849367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2748 %
Double Excitation Contribution (+/-): 0.1655 % / 0.5597 %
||T1||/||T2|| : 11.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.687941 |
| 3 2 | 1 1 | 11 | | 0.687928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022549 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019879 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019879 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0754 %
Double Excitation Contribution (+/-): 0.1916 % / 0.7330 %
||T1||/||T2|| : 10.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.690298 |
| 3 2 | 1 1 | 11 | | -0.690294 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027235 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.021826 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.021826 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6499 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0556 %
||T1||/||T2|| : 8.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.689902 |
| 3 2 | 2 1 | 12 | | 0.689950 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.034602 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.033905 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.033902 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.034598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023239
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9929916490243755
Iter. 1: Coupled cluster CCSD energy : -112.9927581423337699
Iter. 2: Coupled cluster CCSD energy : -112.9990164895954052
Iter. 3: Coupled cluster CCSD energy : -112.9995026420977382
Iter. 4: Coupled cluster CCSD energy : -112.9995378879666106
Iter. 5: Coupled cluster CCSD energy : -112.9995603677200364
Iter. 6: Coupled cluster CCSD energy : -112.9995575997632926
Iter. 7: Coupled cluster CCSD energy : -112.9995575945574728
CCSD energy converged to within 0.10D-07 is -112.999557594557
Final 2-norm of the CC vector function: 1.72474459D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7121927565
Total RSTAR energy: -112.9929916490
Total CCSD energy: -112.9995575946
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4867015147 13.2438219126
2 0.5827243530 15.8567362581
3 0.6629120175 18.0387536058
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.512856079837960
@@ 1 2 -112.416833241554130
@@ 1 3 -112.336645577048401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4926 %
Double Excitation Contribution : 4.5074 %
||T1||/||T2|| : 4.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.678053 |
| 3 3 | 1 1 | 61 | | 0.678053 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.075831 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.075831 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.057625 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.057625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5158 %
Double Excitation Contribution : 5.4842 %
||T1||/||T2|| : 4.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.919295 |
| 2 2 | 1 1 | 56 | | 0.218610 |
| 3 3 | 1 1 | 61 | | 0.218610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.110574 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.076655 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062433 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.076655 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3671 %
Double Excitation Contribution : 5.6329 %
||T1||/||T2|| : 4.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.289834 |
| 2 2 | 1 1 | 56 | | 0.619617 |
| 3 3 | 1 1 | 61 | | 0.619617 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.072870 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.083923 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072870 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.064398 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.194285
Printed all double excitations greater than 0.047467
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4117875431 11.2053090484
2 0.4496745001 12.2362655927
3 0.5548022281 15.0969365893
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.587770051448985
@@ 1 2 -112.549883094416856
@@ 1 3 -112.444755366460384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2056 %
Double Excitation Contribution (+/-): 0.3361 % / 0.4582 %
||T1||/||T2|| : 11.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.682624 |
| 3 3 | 1 1 | 61 | | 0.682624 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.039118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0522 %
Double Excitation Contribution (+/-): 0.1375 % / 0.8103 %
||T1||/||T2|| : 10.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686317 |
| 3 3 | 1 1 | 61 | | -0.686317 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.052018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5678 %
Double Excitation Contribution (+/-): 0.2021 % / 1.2301 %
||T1||/||T2|| : 8.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.986317 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041833 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038133 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.032917 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038133 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.032917 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.029086 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.029086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3756925046 10.2231130883
2 0.5814417348 15.8218344419
3 0.7448726546 20.2690159926
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.623865089927378
@@ 2 2 -112.418115859735735
@@ 2 3 -112.254684939928310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6886 %
Double Excitation Contribution : 5.3114 %
||T1||/||T2|| : 4.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.947364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057390 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.050411 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057816 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.108632 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064633 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.050060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194616
Printed all double excitations greater than 0.046093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2988 %
Double Excitation Contribution : 8.7012 %
||T1||/||T2|| : 3.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.929800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121753 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087078 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.141093 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.075754 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.068424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9416 %
Double Excitation Contribution : 5.0584 %
||T1||/||T2|| : 4.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.963737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075311 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.093857 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.055801 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.061932 |
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.048396 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.053915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044982
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2815224556 7.6606157024
2 0.5273564657 14.3500994027
3 0.7175823237 19.5264083120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.718035138980781
@@ 2 2 -112.472201128896316
@@ 2 3 -112.281975270874938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1330 %
Double Excitation Contribution (+/-): 0.1384 % / 0.7286 %
||T1||/||T2|| : 10.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026476 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037311 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.026530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.3255 % / 1.3249 %
||T1||/||T2|| : 7.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.967364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042037 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032813 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.049662 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.031775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4363 %
Double Excitation Contribution (+/-): 0.2409 % / 1.3228 %
||T1||/||T2|| : 7.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.961621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.036769 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.043417 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.031458 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3756925046 10.2231130883
2 0.5814417348 15.8218344419
3 0.7448726546 20.2690159926
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.623865089927378
@@ 3 2 -112.418115859735735
@@ 3 3 -112.254684939928310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6886 %
Double Excitation Contribution : 5.3114 %
||T1||/||T2|| : 4.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.947364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057390 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.050411 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057816 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064633 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.108632 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.050060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194616
Printed all double excitations greater than 0.046093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2988 %
Double Excitation Contribution : 8.7012 %
||T1||/||T2|| : 3.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.929800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087078 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121753 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.075754 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.141093 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.068424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9416 %
Double Excitation Contribution : 5.0584 %
||T1||/||T2|| : 4.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.963737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075311 |
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.048396 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.061932 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.093857 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.055801 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.053915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044982
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2815224556 7.6606157024
2 0.5273564657 14.3500994027
3 0.7175823237 19.5264083120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.718035138980781
@@ 3 2 -112.472201128896316
@@ 3 3 -112.281975270874938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1330 %
Double Excitation Contribution (+/-): 0.1384 % / 0.7286 %
||T1||/||T2|| : 10.6931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026476 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037311 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.026530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3496 %
Double Excitation Contribution (+/-): 0.3255 % / 1.3249 %
||T1||/||T2|| : 7.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.967364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.049662 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042037 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.031775 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4363 %
Double Excitation Contribution (+/-): 0.2409 % / 1.3228 %
||T1||/||T2|| : 7.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.961621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.036769 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.031458 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.043484 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.043417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025009
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4819978471 13.1158286064
2 0.4867014890 13.2438212137
3 0.8401138932 22.8606619267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.517559747434632
@@ 4 2 -112.512856105521450
@@ 4 3 -112.159443701405181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0952 %
Double Excitation Contribution : 3.9048 %
||T1||/||T2|| : 4.9608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678862 |
| 3 2 | 1 1 | 11 | | -0.678862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.063678 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063678 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.063678 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6313 %
Double Excitation Contribution : 6.3687 %
||T1||/||T2|| : 3.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.671412 |
| 3 2 | 1 1 | 11 | | 0.671412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.114116 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.079724 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.070464 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.070464 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.079724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193527
Printed all double excitations greater than 0.050473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1917 %
Double Excitation Contribution : 97.8083 %
||T1||/||T2|| : 0.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.060215 |
| 3 2 | 1 1 | 11 | | 0.060215 |
| 4 1 | 1 4 | 7 | | 0.039000 |
| 4 1 | 1 5 | 9 | | 0.113075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.298411 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.298411 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.827903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.029609
Printed all double excitations greater than 0.197796
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4496745438 12.2362667821
2 0.4730718145 12.8729389021
3 0.7993222340 21.7506644175
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.549883050709553
@@ 4 2 -112.526485780099335
@@ 4 3 -112.200235360536013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0522 %
Double Excitation Contribution (+/-): 0.1375 % / 0.8102 %
||T1||/||T2|| : 10.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686316 |
| 3 2 | 1 1 | 11 | | 0.686316 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.029688 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022330 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022330 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.029688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3346 %
Double Excitation Contribution (+/-): 0.1593 % / 1.5062 %
||T1||/||T2|| : 7.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686600 |
| 3 2 | 1 1 | 11 | | -0.686600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.059472 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037773 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.037773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8878 %
Double Excitation Contribution (+/-): 6.7671 % / 90.3451 %
||T1||/||T2|| : 0.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.116100 |
| 3 2 | 1 1 | 11 | | -0.116100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.307861 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.237169 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.307862 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.774489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.033987
Printed all double excitations greater than 0.197091
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9995575945574728
Iter. 1: Coupled cluster CC3 energy : -113.0083938557131660
Iter. 2: Coupled cluster CC3 energy : -113.0080289830706306
Iter. 3: Coupled cluster CC3 energy : -113.0083292363782164
Iter. 4: Coupled cluster CC3 energy : -113.0083825693660913
Iter. 5: Coupled cluster CC3 energy : -113.0083790868246183
Iter. 6: Coupled cluster CC3 energy : -113.0083802132230915
Iter. 7: Coupled cluster CC3 energy : -113.0083802966220077
Iter. 8: Coupled cluster CC3 energy : -113.0083803093970545
Iter. 9: Coupled cluster CC3 energy : -113.0083803125151576
CC3 energy converged to within 0.10D-07 is -113.008380312515
Final 2-norm of the CC vector function: 1.89495402D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7121927565
Total RSTAR energy: -112.9995575946
Total CC3 energy: -113.0083803125
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.662912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4849538142 13.1962645616
2 0.5777403005 15.7211132911
3 0.6573784950 17.8881787982
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.523426498338438
@@ 1 2 -112.430640011993589
@@ 1 3 -112.351001817536400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6549 %
Double Excitation Contribution : 5.3451 %
||T1||/||T2|| : 4.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.675308 |
| 3 3 | 1 1 | 61 | | 0.675308 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082846 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082846 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070505 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5573 %
Double Excitation Contribution : 6.4427 %
||T1||/||T2|| : 3.8107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.918809 |
| 2 2 | 1 1 | 56 | | 0.208901 |
| 3 3 | 1 1 | 61 | | 0.208901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116701 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085585 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068012 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085585 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068012 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050916 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193450
Printed all double excitations greater than 0.050765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6040 %
Double Excitation Contribution : 7.3960 %
||T1||/||T2|| : 3.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.293772 |
| 2 2 | 1 1 | 56 | | 0.614206 |
| 3 3 | 1 1 | 61 | | 0.614206 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.084057 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.099476 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084057 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084620 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054391
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= 0.657378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484961 13.196448
2 0.577755 15.721511
3 0.657378 17.888163
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 -112.351002393160528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6549 %
Double Excitation Contribution : 5.3451 %
||T1||/||T2|| : 4.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.675308 |
| 3 3 | 1 1 | 61 | | 0.675308 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082846 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082846 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070505 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5574 %
Double Excitation Contribution : 6.4426 %
||T1||/||T2|| : 3.8107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.918789 |
| 2 2 | 1 1 | 56 | | 0.208944 |
| 3 3 | 1 1 | 61 | | 0.208944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116699 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085584 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068011 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085584 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068011 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050915 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193450
Printed all double excitations greater than 0.050765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6067 %
Double Excitation Contribution : 7.3933 %
||T1||/||T2|| : 3.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.293799 |
| 2 2 | 1 1 | 56 | | 0.614211 |
| 3 3 | 1 1 | 61 | | 0.614211 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.084036 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.099434 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084036 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084607 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054381
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= 0.577755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485129 13.201041
2 0.577991 15.727926
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= 0.577991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485129 13.201034
2 0.577990 15.727910
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.430390235902209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6881 %
Double Excitation Contribution : 5.3119 %
||T1||/||T2|| : 4.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.675424 |
| 3 3 | 1 1 | 61 | | 0.675424 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082556 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082556 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070014 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194616
Printed all double excitations greater than 0.046095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5863 %
Double Excitation Contribution : 6.4137 %
||T1||/||T2|| : 3.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.918646 |
| 2 2 | 1 1 | 56 | | 0.209587 |
| 3 3 | 1 1 | 61 | | 0.209587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116496 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085337 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.067843 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085337 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.067843 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050692 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193480
Printed all double excitations greater than 0.050650
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485309 13.205933
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485309 13.205928
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.523071383822156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7222 %
Double Excitation Contribution : 5.2778 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.675542 |
| 3 3 | 1 1 | 61 | | 0.675542 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082272 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082272 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069481 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.554802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138488399 11.2613997882
2 0.4506481904 12.2627610532
3 0.5496373670 14.9563935696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.594531472586240
@@ 1 2 -112.557732122088510
@@ 1 3 -112.458742945514885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0920 %
Double Excitation Contribution (+/-): 0.4096 % / 0.4985 %
||T1||/||T2|| : 10.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.682706 |
| 3 3 | 1 1 | 61 | | 0.682706 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.045195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9072 %
Double Excitation Contribution (+/-): 0.1487 % / 0.9441 %
||T1||/||T2|| : 9.5135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686072 |
| 3 3 | 1 1 | 61 | | -0.686072 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.059126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3244 %
Double Excitation Contribution (+/-): 0.2268 % / 1.4488 %
||T1||/||T2|| : 7.6602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043615 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042151 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035490 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042151 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035490 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.033368 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.033368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025889
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= 0.549637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413845 11.261299
2 0.450646 12.262714
3 0.549648 14.956678
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.458732491302783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0920 %
Double Excitation Contribution (+/-): 0.4096 % / 0.4985 %
||T1||/||T2|| : 10.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.682706 |
| 3 3 | 1 1 | 61 | | 0.682706 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.045195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9072 %
Double Excitation Contribution (+/-): 0.1487 % / 0.9441 %
||T1||/||T2|| : 9.5135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686072 |
| 3 3 | 1 1 | 61 | | -0.686072 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.059126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3244 %
Double Excitation Contribution (+/-): 0.2268 % / 1.4488 %
||T1||/||T2|| : 7.6602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043615 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042151 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035490 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042151 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035490 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.033368 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.033368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025889
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= 0.450646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413853 11.261512
2 0.450708 12.264389
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.557672292183469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0969 %
Double Excitation Contribution (+/-): 0.4057 % / 0.4974 %
||T1||/||T2|| : 10.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.682714 |
| 3 3 | 1 1 | 61 | | 0.682714 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.044865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9133 %
Double Excitation Contribution (+/-): 0.1483 % / 0.9384 %
||T1||/||T2|| : 9.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686089 |
| 3 3 | 1 1 | 61 | | -0.686089 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.058796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020849
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413860 11.261709
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.594520103335768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.4047 % / 0.4970 %
||T1||/||T2|| : 10.4835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.682716 |
| 3 3 | 1 1 | 61 | | 0.682716 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.044786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018991
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.744873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3718223042 10.1177995784
2 0.5777859317 15.7223549799
3 0.7432629259 20.2252130448
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.636558008277902
@@ 2 2 -112.430594380768440
@@ 2 3 -112.265117386646082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6510 %
Double Excitation Contribution : 6.3490 %
||T1||/||T2|| : 3.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064327 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053430 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123579 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074433 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193547
Printed all double excitations greater than 0.050395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2692 %
Double Excitation Contribution : 12.7308 %
||T1||/||T2|| : 2.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.910292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.156008 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116145 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175827 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096073 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.088854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186836
Printed all double excitations greater than 0.071361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0294 %
Double Excitation Contribution : 6.9706 %
||T1||/||T2|| : 3.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.953147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.104956 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.057342 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.070737 |
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.055361 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.093974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052804
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= 0.743263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371827 10.117925
2 0.577787 15.722387
3 0.743264 20.225249
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 -112.265116050808658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6510 %
Double Excitation Contribution : 6.3490 %
||T1||/||T2|| : 3.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064328 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053429 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123577 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074432 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193547
Printed all double excitations greater than 0.050394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2691 %
Double Excitation Contribution : 12.7309 %
||T1||/||T2|| : 2.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.910290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.156007 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116144 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175829 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096074 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.088855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186836
Printed all double excitations greater than 0.071361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0294 %
Double Excitation Contribution : 6.9706 %
||T1||/||T2|| : 3.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.953147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.104956 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.057342 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.070737 |
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.055361 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.093974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052804
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= 0.577787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372308 10.131007
2 0.578036 15.729160
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= 0.578036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372307 10.130990
2 0.578036 15.729156
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.430344455809333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7044 %
Double Excitation Contribution : 6.2956 %
||T1||/||T2|| : 3.8580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063924 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050474 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053307 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060159 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.122927 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074031 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193602
Printed all double excitations greater than 0.050182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5604 %
Double Excitation Contribution : 12.4396 %
||T1||/||T2|| : 2.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.911689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153308 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.113669 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.173927 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.094755 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.087885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.187147
Printed all double excitations greater than 0.070540
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372829 10.145187
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372828 10.145157
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.635552650741445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7638 %
Double Excitation Contribution : 6.2362 %
||T1||/||T2|| : 3.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063463 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050003 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053160 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060059 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.122206 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073600 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.057745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049945
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.717582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2783129270 7.5732799885
2 0.5279351562 14.3658463744
3 0.7085629236 19.2809779502
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.730067385466256
@@ 2 2 -112.480445156275579
@@ 2 3 -112.299817388946806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
||T1||/||T2|| : 9.8310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027862 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021613 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043562 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.4689 % / 1.8843 %
||T1||/||T2|| : 6.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.963370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053442 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043874 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.064698 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5282 %
Double Excitation Contribution (+/-): 7.0582 % / 36.4136 %
||T1||/||T2|| : 1.1403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.672419 |
| 2 1 | 2 5 | 22 | | 0.284442 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.344588 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.249853 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.437722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.150370
Printed all double excitations greater than 0.131866
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= 0.708563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278335 7.573886
2 0.527934 14.365823
3 0.708682 19.284221
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= 0.708682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278335 7.573879
2 0.527935 14.365838
3 0.708681 19.284198
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.299699059181663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9761 %
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
||T1||/||T2|| : 9.8317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027861 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021605 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043561 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6494 %
Double Excitation Contribution (+/-): 0.4683 % / 1.8823 %
||T1||/||T2|| : 6.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.963386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053400 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043830 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.064644 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.1226 %
Double Excitation Contribution (+/-): 6.9614 % / 35.9160 %
||T1||/||T2|| : 1.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.676664 |
| 2 1 | 2 5 | 22 | | 0.285108 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.342414 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.248080 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.434407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.151159
Printed all double excitations greater than 0.130962
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= 0.527935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278838 7.587558
2 0.527904 14.365004
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.480476098416005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9840 %
Double Excitation Contribution (+/-): 0.1606 % / 0.8554 %
||T1||/||T2|| : 9.8704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027793 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021489 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043278 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7106 %
Double Excitation Contribution (+/-): 0.4546 % / 1.8348 %
||T1||/||T2|| : 6.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.963741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052362 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042760 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063357 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.041449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030261
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279423 7.603494
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279422 7.603468
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.728957999088578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9937 %
Double Excitation Contribution (+/-): 0.1594 % / 0.8470 %
||T1||/||T2|| : 9.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027728 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021340 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.042935 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020063
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.744873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3718223042 10.1177995784
2 0.5777859317 15.7223549799
3 0.7432629259 20.2252130448
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.636558008277902
@@ 3 2 -112.430594380768426
@@ 3 3 -112.265117386646082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6510 %
Double Excitation Contribution : 6.3490 %
||T1||/||T2|| : 3.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064327 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053430 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074433 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123579 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193547
Printed all double excitations greater than 0.050395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2692 %
Double Excitation Contribution : 12.7308 %
||T1||/||T2|| : 2.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.910292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116145 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.156008 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096073 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175827 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.088854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186836
Printed all double excitations greater than 0.071361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0294 %
Double Excitation Contribution : 6.9706 %
||T1||/||T2|| : 3.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.953147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.055361 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.070737 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.104956 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.057342 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.093974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052804
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= 0.743263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371827 10.117925
2 0.577787 15.722387
3 0.743264 20.225249
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 -112.265116050808658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6510 %
Double Excitation Contribution : 6.3490 %
||T1||/||T2|| : 3.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064328 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053429 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074432 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123577 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193547
Printed all double excitations greater than 0.050394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2691 %
Double Excitation Contribution : 12.7309 %
||T1||/||T2|| : 2.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.910290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116144 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.156007 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096074 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175829 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.088855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.186836
Printed all double excitations greater than 0.071361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0294 %
Double Excitation Contribution : 6.9706 %
||T1||/||T2|| : 3.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.953147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.055361 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.070737 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.104956 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.057342 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.093974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.052804
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= 0.577787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372308 10.131007
2 0.578036 15.729160
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= 0.578036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372307 10.130990
2 0.578036 15.729156
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.430344455809333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7044 %
Double Excitation Contribution : 6.2956 %
||T1||/||T2|| : 3.8580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063924 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050474 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053307 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060159 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074031 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.122927 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193602
Printed all double excitations greater than 0.050182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5604 %
Double Excitation Contribution : 12.4396 %
||T1||/||T2|| : 2.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.911689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.113669 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153308 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.094755 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.173927 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.087885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.187147
Printed all double excitations greater than 0.070540
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372829 10.145187
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372828 10.145157
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.635552650741445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7638 %
Double Excitation Contribution : 6.2362 %
||T1||/||T2|| : 3.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063463 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050003 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053160 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060059 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073600 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.122206 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.057745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049945
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.717582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2783129270 7.5732799885
2 0.5279351562 14.3658463744
3 0.7085629236 19.2809779502
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.730067385466256
@@ 3 2 -112.480445156275579
@@ 3 3 -112.299817388946806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
||T1||/||T2|| : 9.8310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027862 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043562 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021613 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.4689 % / 1.8843 %
||T1||/||T2|| : 6.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.963370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.064698 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053442 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042214 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5282 %
Double Excitation Contribution (+/-): 7.0582 % / 36.4136 %
||T1||/||T2|| : 1.1403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.672419 |
| 3 1 | 2 5 | 22 | | 0.284442 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.344588 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.249853 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.437722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.150370
Printed all double excitations greater than 0.131866
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= 0.708563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278335 7.573886
2 0.527934 14.365823
3 0.708682 19.284221
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= 0.708682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278335 7.573879
2 0.527935 14.365838
3 0.708681 19.284198
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.299699059181648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9761 %
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
||T1||/||T2|| : 9.8317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027861 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043561 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021605 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6494 %
Double Excitation Contribution (+/-): 0.4683 % / 1.8823 %
||T1||/||T2|| : 6.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.963386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.064644 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053400 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042196 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.1226 %
Double Excitation Contribution (+/-): 6.9614 % / 35.9160 %
||T1||/||T2|| : 1.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.676664 |
| 3 1 | 2 5 | 22 | | 0.285108 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.342414 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.248080 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.434407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.151159
Printed all double excitations greater than 0.130962
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= 0.527935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278838 7.587558
2 0.527904 14.365004
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.480476098416005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9840 %
Double Excitation Contribution (+/-): 0.1606 % / 0.8554 %
||T1||/||T2|| : 9.8704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027793 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043278 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021489 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7106 %
Double Excitation Contribution (+/-): 0.4546 % / 1.8348 %
||T1||/||T2|| : 6.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.963741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063357 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052362 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.041449 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030261
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279423 7.603494
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279422 7.603468
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.728957999088564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9937 %
Double Excitation Contribution (+/-): 0.1594 % / 0.8470 %
||T1||/||T2|| : 9.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027728 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042935 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021340 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.840114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4812296598 13.0949251669
2 0.4845468762 13.1851912157
3 0.7577042836 20.6181823784
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.527150652682991
@@ 4 2 -112.523833436328530
@@ 4 3 -112.250676028922257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3582 %
Double Excitation Contribution : 4.6418 %
||T1||/||T2|| : 4.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676446 |
| 3 2 | 1 1 | 11 | | -0.676446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073005 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.073005 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.073005 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.073005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1620 %
Double Excitation Contribution : 7.8380 %
||T1||/||T2|| : 3.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666363 |
| 3 2 | 1 1 | 11 | | 0.666363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141670 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.087990 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.076838 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076838 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192002
Printed all double excitations greater than 0.055993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3428 %
Double Excitation Contribution : 97.6572 %
||T1||/||T2|| : 0.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.081020 |
| 3 2 | 1 1 | 11 | | 0.081020 |
| 4 1 | 1 4 | 7 | | 0.036031 |
| 4 1 | 1 5 | 9 | | 0.091417 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.320657 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.320657 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.820273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.030612
Printed all double excitations greater than 0.197643
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481333 13.097734
2 0.484743 13.190540
3 0.760010 20.680925
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.760010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481331 13.097691
2 0.484738 13.190401
3 0.759948 20.679225
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.248432744713440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3851 %
Double Excitation Contribution : 4.6149 %
||T1||/||T2|| : 4.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676538 |
| 3 2 | 1 1 | 11 | | -0.676538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072659 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072659 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072659 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2242 %
Double Excitation Contribution : 7.7758 %
||T1||/||T2|| : 3.4439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666584 |
| 3 2 | 1 1 | 11 | | 0.666584 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.140515 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.087635 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.076595 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076595 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192067
Printed all double excitations greater than 0.055770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3130 %
Double Excitation Contribution : 97.6870 %
||T1||/||T2|| : 0.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.079872 |
| 3 2 | 1 1 | 11 | | 0.079872 |
| 4 1 | 1 4 | 7 | | 0.036199 |
| 4 1 | 1 5 | 9 | | 0.091853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.320870 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.320870 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.819900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.030417
Printed all double excitations greater than 0.197673
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= 0.484738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481652 13.106405
2 0.485309 13.205940
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= 0.485309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481651 13.106389
2 0.485308 13.205912
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.523071948561977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676817 |
| 3 2 | 1 1 | 11 | | -0.676817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071628 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.071628 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.071628 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4011 %
Double Excitation Contribution : 7.5989 %
||T1||/||T2|| : 3.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.667215 |
| 3 2 | 1 1 | 11 | | 0.667215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.137183 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.086656 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.075903 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.075903 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192251
Printed all double excitations greater than 0.055132
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481655 13.106491
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.526725628862678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4652 %
Double Excitation Contribution : 4.5348 %
||T1||/||T2|| : 4.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676817 |
| 3 2 | 1 1 | 11 | | -0.676817 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071628 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.071628 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.071628 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042590
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.799322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4505049806 12.2588641158
2 0.4709903445 12.8162992233
3 0.7143082743 19.4373168963
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.557875331906374
@@ 4 2 -112.537389968018701
@@ 4 3 -112.294072038215262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8903 %
Double Excitation Contribution (+/-): 0.1496 % / 0.9601 %
||T1||/||T2|| : 9.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686025 |
| 3 2 | 1 1 | 11 | | 0.686025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034266 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025782 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025782 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8911 %
Double Excitation Contribution (+/-): 0.1792 % / 1.9297 %
||T1||/||T2|| : 6.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.685308 |
| 3 2 | 1 1 | 11 | | -0.685308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.075776 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042459 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.042459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1213 %
Double Excitation Contribution (+/-): 7.7024 % / 87.1763 %
||T1||/||T2|| : 0.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.154780 |
| 3 2 | 1 1 | 11 | | -0.154780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.329795 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.255026 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.329795 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.746363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.045261
Printed all double excitations greater than 0.194811
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.714308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450554 12.260206
2 0.471185 12.821598
3 0.716700 19.502395
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450555 12.260232
2 0.471184 12.821558
3 0.716635 19.500617
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.291745792929930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8964 %
Double Excitation Contribution (+/-): 0.1492 % / 0.9543 %
||T1||/||T2|| : 9.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686042 |
| 3 2 | 1 1 | 11 | | 0.686042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034091 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025622 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025622 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9107 %
Double Excitation Contribution (+/-): 0.1786 % / 1.9107 %
||T1||/||T2|| : 6.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.685372 |
| 3 2 | 1 1 | 11 | | -0.685372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.075076 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042250 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.042250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9820 %
Double Excitation Contribution (+/-): 7.6969 % / 87.3212 %
||T1||/||T2|| : 0.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.152685 |
| 3 2 | 1 1 | 11 | | -0.152685 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.329788 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.254900 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.329788 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.746888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.044641
Printed all double excitations greater than 0.194954
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= 0.471184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450697 12.264087
2 0.471672 12.834838
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= 0.471672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450697 12.264091
2 0.471672 12.834835
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.536708786945326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9122 %
Double Excitation Contribution (+/-): 0.1484 % / 0.9394 %
||T1||/||T2|| : 9.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686085 |
| 3 2 | 1 1 | 11 | | 0.686085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.033628 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025225 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025225 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9592 %
Double Excitation Contribution (+/-): 0.1770 % / 1.8638 %
||T1||/||T2|| : 6.9282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.685527 |
| 3 2 | 1 1 | 11 | | -0.685527 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.073310 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041741 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.041741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450691 12.263921
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.557689484400626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9122 %
Double Excitation Contribution (+/-): 0.1484 % / 0.9394 %
||T1||/||T2|| : 9.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686085 |
| 3 2 | 1 1 | 11 | | 0.686085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.033628 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025225 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025225 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020859
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7121927565
Total MP2 energy: -112.9891758639
Total CC2 energy: -112.9929916490
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5003493 | 13.61520 | 109813.974 | 97.62 |
| ^1A1 | 2 | 0.5852375 | 15.92512 | 128444.789 | 96.67 |
| ^1A1 | 3 | 0.6599620 | 17.95848 | 144844.919 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4208065 | 11.45073 | 92356.347 | 99.36 |
| ^3A1 | 2 | 0.4570134 | 12.43597 | 100302.856 | 99.27 |
| ^3A1 | 3 | 0.5573259 | 15.16561 | 122318.886 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3793276 | 10.32203 | 83252.778 | 96.83 |
| ^1B1 | 2 | 0.5837788 | 15.88543 | 128124.640 | 94.52 |
| ^1B1 | 3 | 0.7516060 | 20.45224 | 164958.438 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2816989 | 7.66542 | 61825.758 | 99.42 |
| ^3B1 | 2 | 0.5265547 | 14.32828 | 115565.408 | 98.50 |
| ^3B1 | 3 | 0.7247422 | 19.72124 | 159062.530 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3793276 | 10.32203 | 83252.778 | 96.83 |
| ^1B2 | 2 | 0.5837788 | 15.88543 | 128124.640 | 94.52 |
| ^1B2 | 3 | 0.7516060 | 20.45224 | 164958.438 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2816989 | 7.66542 | 61825.758 | 99.42 |
| ^3B2 | 2 | 0.5265547 | 14.32828 | 115565.408 | 98.50 |
| ^3B2 | 3 | 0.7247422 | 19.72124 | 159062.530 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4889050 | 13.30378 | 107302.247 | 97.37 |
| ^1A2 | 2 | 0.5003484 | 13.61517 | 109813.769 | 96.82 |
| ^1A2 | 3 | 0.9465929 | 25.75810 | 207753.119 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4570122 | 12.43593 | 100302.578 | 99.27 |
| ^3A2 | 2 | 0.4863742 | 13.23491 | 106746.792 | 99.08 |
| ^3A2 | 3 | 0.9371502 | 25.50115 | 205680.685 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4926423640
2 ^1A1 -112.4077541229
3 ^1A1 -112.3330296305
1 ^3A1 -112.5721851668
2 ^3A1 -112.5359782052
3 ^3A1 -112.4356657907
1 ^1B1 -112.6136640787
2 ^1B1 -112.4092128282
3 ^1B1 -112.2413856948
1 ^3B1 -112.7112927680
2 ^3B1 -112.4664369028
3 ^3B1 -112.2682494290
1 ^1B2 -112.6136640787
2 ^1B2 -112.4092128282
3 ^1B2 -112.2413856948
1 ^3B2 -112.7112927680
2 ^3B2 -112.4664369028
3 ^3B2 -112.2682494290
1 ^1A2 -112.5040866348
2 ^1A2 -112.4926432982
3 ^1A2 -112.0463987797
1 ^3A2 -112.5359794715
2 ^3A2 -112.5066174734
3 ^3A2 -112.0558414848
Total SCF energy: -112.7121927565
Total RSTAR energy: -112.9929916490
Total CCSD energy: -112.9995575946
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4867015 | 13.24382 | 106818.635 | 95.49 |
| ^1A1 | 2 | 0.5827244 | 15.85674 | 127893.211 | 94.52 |
| ^1A1 | 3 | 0.6629120 | 18.03875 | 145492.369 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4117875 | 11.20531 | 90376.918 | 99.21 |
| ^3A1 | 2 | 0.4496745 | 12.23627 | 98692.144 | 99.05 |
| ^3A1 | 3 | 0.5548022 | 15.09694 | 121765.013 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3756925 | 10.22311 | 82454.973 | 94.69 |
| ^1B1 | 2 | 0.5814417 | 15.82183 | 127611.709 | 91.30 |
| ^1B1 | 3 | 0.7448727 | 20.26902 | 163480.650 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2815225 | 7.66062 | 61787.037 | 99.13 |
| ^3B1 | 2 | 0.5273565 | 14.35010 | 115741.365 | 98.35 |
| ^3B1 | 3 | 0.7175823 | 19.52641 | 157491.115 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3756925 | 10.22311 | 82454.973 | 94.69 |
| ^1B2 | 2 | 0.5814417 | 15.82183 | 127611.709 | 91.30 |
| ^1B2 | 3 | 0.7448727 | 20.26902 | 163480.650 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2815225 | 7.66062 | 61787.037 | 99.13 |
| ^3B2 | 2 | 0.5273565 | 14.35010 | 115741.365 | 98.35 |
| ^3B2 | 3 | 0.7175823 | 19.52641 | 157491.115 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4819978 | 13.11583 | 105786.299 | 96.10 |
| ^1A2 | 2 | 0.4867015 | 13.24382 | 106818.629 | 93.63 |
| ^1A2 | 3 | 0.8401139 | 22.86066 | 184383.685 | 2.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4496745 | 12.23627 | 98692.154 | 99.05 |
| ^3A2 | 2 | 0.4730718 | 12.87294 | 103827.261 | 98.33 |
| ^3A2 | 3 | 0.7993222 | 21.75066 | 175430.951 | 2.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5128560798
2 ^1A1 -112.4168332416
3 ^1A1 -112.3366455770
1 ^3A1 -112.5877700514
2 ^3A1 -112.5498830944
3 ^3A1 -112.4447553665
1 ^1B1 -112.6238650899
2 ^1B1 -112.4181158597
3 ^1B1 -112.2546849399
1 ^3B1 -112.7180351390
2 ^3B1 -112.4722011289
3 ^3B1 -112.2819752709
1 ^1B2 -112.6238650899
2 ^1B2 -112.4181158597
3 ^1B2 -112.2546849399
1 ^3B2 -112.7180351390
2 ^3B2 -112.4722011289
3 ^3B2 -112.2819752709
1 ^1A2 -112.5175597474
2 ^1A2 -112.5128561055
3 ^1A2 -112.1594437014
1 ^3A2 -112.5498830507
2 ^3A2 -112.5264857801
3 ^3A2 -112.2002353605
Total SCF energy: -112.7121927565
Total RSTAR energy: -112.9995575946
Total CC3 energy: -113.0083803125
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4853089 | 13.20593 | 106512.997 | 94.72 |
| ^1A1 | 2 | 0.5779901 | 15.72791 | 126854.158 | 93.59 |
| ^1A1 | 3 | 0.6573779 | 17.88816 | 144277.775 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4138602 | 11.26171 | 90831.816 | 99.10 |
| ^3A1 | 2 | 0.4507080 | 12.26439 | 98918.976 | 98.91 |
| ^3A1 | 3 | 0.5496478 | 14.95668 | 120633.752 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3728277 | 10.14516 | 81826.213 | 93.76 |
| ^1B1 | 2 | 0.5780359 | 15.72916 | 126864.205 | 87.56 |
| ^1B1 | 3 | 0.7432643 | 20.22525 | 163127.648 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2794223 | 7.60347 | 61326.109 | 98.99 |
| ^3B1 | 2 | 0.5279042 | 14.36500 | 115861.582 | 97.71 |
| ^3B1 | 3 | 0.7086813 | 19.28420 | 155537.555 | 57.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3728277 | 10.14516 | 81826.213 | 93.76 |
| ^1B2 | 2 | 0.5780359 | 15.72916 | 126864.205 | 87.56 |
| ^1B2 | 3 | 0.7432643 | 20.22525 | 163127.648 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2794223 | 7.60347 | 61326.109 | 98.99 |
| ^3B2 | 2 | 0.5279042 | 14.36500 | 115861.582 | 97.71 |
| ^3B2 | 3 | 0.7086813 | 19.28420 | 155537.555 | 57.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4816547 | 13.10649 | 105710.983 | 95.47 |
| ^1A2 | 2 | 0.4853084 | 13.20591 | 106512.873 | 92.40 |
| ^1A2 | 3 | 0.7599476 | 20.67923 | 166789.211 | 2.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4506908 | 12.26392 | 98915.202 | 98.91 |
| ^3A2 | 2 | 0.4716715 | 12.83484 | 103519.933 | 97.96 |
| ^3A2 | 3 | 0.7166345 | 19.50062 | 157283.096 | 4.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5230713838
2 ^1A1 -112.4303902359
3 ^1A1 -112.3510023932
1 ^3A1 -112.5945201033
2 ^3A1 -112.5576722922
3 ^3A1 -112.4587324913
1 ^1B1 -112.6355526507
2 ^1B1 -112.4303444558
3 ^1B1 -112.2651160508
1 ^3B1 -112.7289579991
2 ^3B1 -112.4804760984
3 ^3B1 -112.2996990592
1 ^1B2 -112.6355526507
2 ^1B2 -112.4303444558
3 ^1B2 -112.2651160508
1 ^3B2 -112.7289579991
2 ^3B2 -112.4804760984
3 ^3B2 -112.2996990592
1 ^1A2 -112.5267256289
2 ^1A2 -112.5230719486
3 ^1A2 -112.2484327447
1 ^3A2 -112.5576894844
2 ^3A2 -112.5367087869
3 ^3A2 -112.2917457929
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1378.252 181.266
Date and time (Linux) : Wed Oct 9 14:39:54 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 59 seconds
Total wall time used in DALTON: 3 minutes 1 second
Date and time (Linux) : Wed Oct 9 14:39:54 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink