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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.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 1.700
*******************************************************************
*********** 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 0.72870377 Isotope 1
6 : 0.00000000 0.00000000 -0.97129623 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9712962336
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.548609 0.000000 1.000000 0.000000
IC 5.548609 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 91082.11 MHz ( 3.038172 cm-1)
@ Nuclear repulsion energy : 28.235294117647 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 0.00185273 0.00470917 0.01570809
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
-0.079872
Huckel EWMO eigenvalues for symmetry : 2
-0.769999 -0.253101
Huckel EWMO eigenvalues for symmetry : 3
-0.769999 -0.253101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.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 -112.058753388 3.03D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.997511
@ MULPOP C -0.03; O 0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.521565304 7.71D-01 -4.63D-01 5 1 1 0
Virial theorem: -V/T = 1.973573
@ MULPOP C -0.04; O 0.04;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.545290894 1.89D-01 -2.37D-02 5 1 1 0
Virial theorem: -V/T = 1.983279
@ MULPOP C -0.17; O 0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.547560995 7.76D-02 -2.27D-03 5 1 1 0
Virial theorem: -V/T = 1.982042
@ MULPOP C -0.13; O 0.13;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.547863405 1.06D-02 -3.02D-04 5 1 1 0
Virial theorem: -V/T = 1.982603
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 6 -112.547872125 1.03D-03 -8.72D-06 5 1 1 0
Virial theorem: -V/T = 1.982544
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 7 -112.547872228 1.26D-04 -1.04D-07 5 1 1 0
Virial theorem: -V/T = 1.982551
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 8 -112.547872230 1.35D-05 -1.19D-09 5 1 1 0
Virial theorem: -V/T = 1.982551
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 9 -112.547872230 1.67D-06 -1.08D-11 5 1 1 0
Virial theorem: -V/T = 1.982551
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 10 -112.547872230 3.08D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.547872229671 3.08D-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 -20.65797729 -11.28256451 -1.68222530 -0.82012426 -0.51199052
0.39077066 0.66361658 0.99790202 1.34530698 1.45696124
1.91646636 2.76293642 3.00601249 3.04860471 4.24459524
6.28426307
2 B1 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102
3.67982977
3 B2 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102
3.67982977
4 A2 1.34530698 3.00601249
E(LUMO) : 0.25538962 au (symmetry 2)
- E(HOMO) : -0.51199052 au (symmetry 1)
------------------------------------------
gap : 0.76738014 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.547872229671
@ Nuclear repulsion: 28.235294117647
@ Electronic energy: -140.783166347318
@ Final gradient norm: 0.000000307779
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.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 -0.0007 1.0009 -0.0535 -0.0198 -0.0062 -0.0083 -0.3319
2 C :s -0.0027 0.0121 0.4775 0.3859 0.6106 -0.0599 -1.5566
3 C :s 0.0023 -0.0006 -0.2031 -0.2079 0.2799 2.0498 2.7876
4 C :pz -0.0020 0.0086 0.3990 0.2656 -0.6514 0.1268 0.9189
5 C :pz 0.0014 -0.0028 -0.1705 -0.1514 0.1284 1.7219 -0.9192
6 C :dxx 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564
7 C :dyy 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564
8 C :dzz -0.0004 0.0004 0.0332 0.0139 -0.0222 0.0037 -0.1741
9 O :s 1.0013 -0.0024 -0.0245 -0.0045 0.0045 0.0737 0.0583
10 O :s 0.0087 0.0034 0.8006 -0.4454 -0.1498 -0.1456 0.1441
11 O :s -0.0041 -0.0083 -0.2542 -0.1907 0.0183 -2.2172 -0.5653
12 O :pz -0.0043 -0.0045 -0.3401 -0.8439 0.2133 -0.0411 -0.2334
13 O :pz 0.0024 0.0046 0.1621 0.1305 -0.0499 0.3669 0.5550
14 O :dxx -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122
15 O :dyy -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122
16 O :dzz -0.0001 0.0012 0.0258 0.0206 -0.0133 -0.0020 -0.0253
Orbital 8 9 10 11 12 13 14
1 C :s 0.7122 -0.0000 0.2699 -0.4845 0.1365 -0.0000 0.0490
2 C :s 2.6805 -0.0000 1.1771 -1.9590 -1.6073 -0.0000 -0.1420
3 C :s -1.3741 0.0000 -1.6671 -1.0336 0.0270 0.0000 0.4381
4 C :pz 0.3812 -0.0000 0.7178 -0.7484 0.6433 0.0000 -1.4781
5 C :pz -0.0181 -0.0000 -1.1497 -0.9467 0.1397 -0.0000 0.5703
6 C :dxx 0.0190 -0.4823 0.3244 0.0507 0.8251 0.1893 0.2280
7 C :dyy 0.0190 0.4823 0.3244 0.0507 0.8251 -0.1893 0.2280
8 C :dzz 0.1585 0.0000 -0.4947 -0.0361 0.9332 0.0000 -0.8655
9 O :s -0.0316 -0.0000 -0.0023 -0.7344 0.0357 -0.0000 0.9408
10 O :s -0.2652 -0.0000 -0.4212 -2.7676 0.2263 -0.0000 3.5287
11 O :s -0.9474 0.0000 1.2423 6.4074 -1.9397 0.0000 -2.8078
12 O :pz -0.7124 0.0000 0.3199 -0.6462 -0.1129 0.0000 -1.3126
13 O :pz 2.1038 -0.0000 0.2181 -0.6197 0.9851 -0.0000 1.2322
14 O :dxx -0.0301 -0.0561 -0.0466 -0.0706 0.0039 -0.5151 0.1875
15 O :dyy -0.0301 0.0561 -0.0466 -0.0706 0.0039 0.5151 0.1875
16 O :dzz -0.0001 -0.0000 0.0436 -0.2698 0.0722 -0.0000 -0.1874
Orbital 15
1 C :s 1.3915
2 C :s 4.9436
3 C :s -1.7316
4 C :pz 2.6537
5 C :pz -0.7923
6 C :dxx -0.1839
7 C :dyy -0.1839
8 C :dzz 0.2608
9 O :s -0.1000
10 O :s -0.5389
11 O :s -2.7753
12 O :pz 1.2993
13 O :pz 0.8372
14 O :dxx 0.3772
15 O :dyy 0.3772
16 O :dzz -0.7223
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528
2 C :px -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164
3 C :dxz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601
4 O :px 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444
5 O :px -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674
6 O :dxz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528
2 C :py -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164
3 C :dyz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601
4 O :py 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444
5 O :py -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674
6 O :dyz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9647 -0.3787
2 O :dxy -0.1121 1.0303
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -112.8087670331994303
Iter. 1: Coupled cluster CC2 energy : -112.8086841711284052
Iter. 2: Coupled cluster CC2 energy : -112.8106586838886329
Iter. 3: Coupled cluster CC2 energy : -112.8109847063728211
Iter. 4: Coupled cluster CC2 energy : -112.8109532706098861
Iter. 5: Coupled cluster CC2 energy : -112.8109519947551576
Iter. 6: Coupled cluster CC2 energy : -112.8109527247534203
Iter. 7: Coupled cluster CC2 energy : -112.8109526612163620
Iter. 8: Coupled cluster CC2 energy : -112.8109526473709252
Iter. 9: Coupled cluster CC2 energy : -112.8109526494421431
CC2 energy converged to within 0.10D-07 is -112.810952649442
Final 2-norm of the CC vector function: 1.76804575D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5478722297
Total MP2 energy: -112.8087670332
Total CC2 energy: -112.8109526494
+--------------------------------------------+
! 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. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5830886596 15.8666495451
2 0.6027249953 16.4009814187
3 0.7380281124 20.0827665235
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.227863989832684
@@ 1 2 -112.208227654192058
@@ 1 3 -112.072924537069810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9755 %
Double Excitation Contribution : 3.0245 %
||T1||/||T2|| : 5.6624
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 | | 0.972353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.092090 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.052300 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.054851 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.052300 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.054851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8731 %
Double Excitation Contribution : 2.1269 %
||T1||/||T2|| : 6.7836
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 | | -0.684739 |
| 3 3 | 1 1 | 61 | | 0.684739 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.046006 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.046006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9017 %
Double Excitation Contribution : 3.0983 %
||T1||/||T2|| : 5.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.355924 |
| 1 1 | 2 5 | 46 | | -0.256829 |
| 2 2 | 1 1 | 56 | | 0.607051 |
| 3 3 | 1 1 | 61 | | 0.607051 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.048423 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.078780 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.048423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035204
--------------------------
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. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5232929357 14.2395251283
2 0.5543244584 15.0839358144
3 0.5607481609 15.2587336506
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.287659713718625
@@ 1 2 -112.256628191044072
@@ 1 3 -112.250204488567562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4313 %
Double Excitation Contribution (+/-): 0.2484 % / 0.3203 %
||T1||/||T2|| : 13.2226
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 | | 0.665092 |
| 3 3 | 1 1 | 61 | | 0.665092 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.029093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1770 %
Double Excitation Contribution (+/-): 0.2089 % / 0.6141 %
||T1||/||T2|| : 10.9775
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 | | 0.972148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032964 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.025095 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.018947 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.026747 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.025095 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.018947 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.026747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.1579 % / 0.4848 %
||T1||/||T2|| : 12.4343
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 | | 0.682438 |
| 3 3 | 1 1 | 61 | | -0.682438 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.035315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016033
*******************************************************************************
--------------------------
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 0.4242278583 11.5438272451
2 0.6373514903 17.3432162805
3 0.7735430090 21.0491760195
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.386724791129097
@@ 2 2 -112.173601159101182
@@ 2 3 -112.037409640490893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1127 %
Double Excitation Contribution : 2.8873 %
||T1||/||T2|| : 5.7995
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 | | 0.963076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.035738 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053937 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.041066 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.063975 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.034015 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.047263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4472 %
Double Excitation Contribution : 4.5528 %
||T1||/||T2|| : 4.5787
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 | | 0.950025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107339 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution : 2.0814 %
||T1||/||T2|| : 6.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.971383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.091352 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031645 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
*******************************************************************************
--------------------------
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 0.3227568451 8.7826605195
2 0.5868305739 15.9684722133
3 0.7357695629 20.0213082656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.488195804301995
@@ 2 2 -112.224122075515396
@@ 2 3 -112.075183086558056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4903 %
Double Excitation Contribution (+/-): 0.1240 % / 0.3857 %
||T1||/||T2|| : 13.9708
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 | | 0.970627 |
| 2 1 | 2 5 | 22 | | -0.204604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020746 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.022305 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7051 %
Double Excitation Contribution (+/-): 0.3904 % / 0.9045 %
||T1||/||T2|| : 8.7307
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 | | 0.964436 |
| 2 1 | 2 4 | 17 | | -0.206911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036969 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035079 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5481 %
Double Excitation Contribution (+/-): 0.1167 % / 0.3352 %
||T1||/||T2|| : 14.8415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.960008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.016243 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.017501 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024399 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013445
*******************************************************************************
--------------------------
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 0.4242278583 11.5438272451
2 0.6373514903 17.3432162805
3 0.7735430090 21.0491760195
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.386724791129083
@@ 3 2 -112.173601159101182
@@ 3 3 -112.037409640490878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1127 %
Double Excitation Contribution : 2.8873 %
||T1||/||T2|| : 5.7995
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 | | 0.963076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.035738 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053937 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.041066 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.047263 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.063975 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.034015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4472 %
Double Excitation Contribution : 4.5528 %
||T1||/||T2|| : 4.5787
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 | | 0.950025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089060 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9186 %
Double Excitation Contribution : 2.0814 %
||T1||/||T2|| : 6.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.971383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.091352 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031645 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028854
*******************************************************************************
--------------------------
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 0.3227568451 8.7826605195
2 0.5868305739 15.9684722133
3 0.7357695629 20.0213082656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.488195804301981
@@ 3 2 -112.224122075515382
@@ 3 3 -112.075183086558042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4903 %
Double Excitation Contribution (+/-): 0.1240 % / 0.3857 %
||T1||/||T2|| : 13.9708
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 | | 0.970627 |
| 3 1 | 2 5 | 22 | | -0.204604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020746 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.022305 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7051 %
Double Excitation Contribution (+/-): 0.3904 % / 0.9045 %
||T1||/||T2|| : 8.7307
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 | | 0.964436 |
| 3 1 | 2 4 | 17 | | -0.206911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043813 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036969 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5481 %
Double Excitation Contribution (+/-): 0.1167 % / 0.3352 %
||T1||/||T2|| : 14.8415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.960008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.016243 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014435 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.017501 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013445
*******************************************************************************
--------------------------
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 0.5929343088 16.1345632886
2 0.6027250211 16.4009821224
3 0.9961249255 27.1059380686
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.218018340619551
@@ 4 2 -112.208227628331656
@@ 4 3 -111.814827723952888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7275 %
Double Excitation Contribution : 2.2725 %
||T1||/||T2|| : 6.5578
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 | | 0.681613 |
| 3 2 | 1 1 | 11 | | -0.681605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.040821 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.040821 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.040824 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.040824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2533 %
Double Excitation Contribution : 2.7467 %
||T1||/||T2|| : 5.9504
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 | | 0.682547 |
| 3 2 | 1 1 | 11 | | 0.682587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.041094 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.048272 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.043445 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.043443 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2205 %
Double Excitation Contribution : 3.7795 %
||T1||/||T2|| : 5.0456
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 | | 0.682312 |
| 3 2 | 2 1 | 12 | | 0.682321 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.057110 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.055048 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.055048 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.057109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038882
*******************************************************************************
--------------------------
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 0.5607482955 15.2587373143
2 0.5907393103 16.0748343392
3 0.9814997944 26.7079680066
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.250204353927060
@@ 4 2 -112.220213339188319
@@ 4 3 -111.829452855072162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.1579 % / 0.4847 %
||T1||/||T2|| : 12.4345
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 | | 0.682446 |
| 3 2 | 1 1 | 11 | | 0.682429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.018857 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.016450 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.016451 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.018857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.1849 % / 0.6396 %
||T1||/||T2|| : 10.9671
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 | | 0.686474 |
| 3 2 | 1 1 | 11 | | -0.686468 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.020084 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.022948 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.2262 % / 0.8221 %
||T1||/||T2|| : 9.7156
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 | | 0.687272 |
| 3 2 | 2 1 | 12 | | 0.687311 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.026627 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.025579 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.025577 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.026625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
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 : -112.8109526494421431
Iter. 1: Coupled cluster CCSD energy : -112.8157962477683895
Iter. 2: Coupled cluster CCSD energy : -112.8210854759434056
Iter. 3: Coupled cluster CCSD energy : -112.8210922869391624
Iter. 4: Coupled cluster CCSD energy : -112.8211235230904066
Iter. 5: Coupled cluster CCSD energy : -112.8211342579269854
Iter. 6: Coupled cluster CCSD energy : -112.8211328825146182
Iter. 7: Coupled cluster CCSD energy : -112.8211330799913696
Iter. 8: Coupled cluster CCSD energy : -112.8211331078582020
Iter. 9: Coupled cluster CCSD energy : -112.8211330857540560
Iter. 10: Coupled cluster CCSD energy : -112.8211330782192334
CCSD energy converged to within 0.10D-07 is -112.821133078219
Final 2-norm of the CC vector function: 1.86536566D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5478722297
Total RSTAR energy: -112.8109526494
Total CCSD energy: -112.8211330782
+--------------------------------------------+
! 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 0.5787438081 15.7484201214
2 0.5918281606 16.1044634631
3 0.7367806624 20.0488216830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.242389270118267
@@ 1 2 -112.229304917667008
@@ 1 3 -112.084352415819907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9216 %
Double Excitation Contribution : 5.0784 %
||T1||/||T2|| : 4.3233
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 | | 0.962326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.117111 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.066713 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.070526 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.066713 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.070526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8184 %
Double Excitation Contribution : 4.1816 %
||T1||/||T2|| : 4.7869
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 | | -0.675897 |
| 3 3 | 1 1 | 61 | | 0.675897 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.059861 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.059861 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.063306 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.063306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1226 %
Double Excitation Contribution : 4.8774 %
||T1||/||T2|| : 4.4162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.355695 |
| 1 1 | 2 5 | 46 | | -0.275086 |
| 2 2 | 1 1 | 56 | | 0.595398 |
| 3 3 | 1 1 | 61 | | 0.595398 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.054935 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.069623 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.054935 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059066 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.056820 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059066 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.056820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044170
--------------------------
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 0.5171232446 14.0716392937
2 0.5507416086 14.9864415118
3 0.5557310678 15.1222116043
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.304009833581915
@@ 1 2 -112.270391469626375
@@ 1 3 -112.265402010381592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2871 %
Double Excitation Contribution (+/-): 0.2785 % / 0.4344 %
||T1||/||T2|| : 11.8012
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 | | 0.669796 |
| 3 3 | 1 1 | 61 | | 0.669796 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.031838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7072 %
Double Excitation Contribution (+/-): 0.1855 % / 1.1074 %
||T1||/||T2|| : 8.7378
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 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043433 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.033891 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035721 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033891 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035721 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.025053 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.025053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1635 %
Double Excitation Contribution (+/-): 0.1393 % / 0.6972 %
||T1||/||T2|| : 10.8879
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 | | 0.680815 |
| 3 3 | 1 1 | 61 | | -0.680815 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.041721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018292
*******************************************************************************
--------------------------
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 0.4196212213 11.4184742768
2 0.6371121614 17.3367038090
3 0.7663912143 20.8545657877
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.401511856869647
@@ 2 2 -112.184020916809558
@@ 2 3 -112.054741863909186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0017 %
Double Excitation Contribution : 4.9983 %
||T1||/||T2|| : 4.3597
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 | | 0.954426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070639 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053057 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102289 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060717 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7837 %
Double Excitation Contribution : 6.2163 %
||T1||/||T2|| : 3.8842
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 | | 0.941487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121803 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087179 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1069 %
Double Excitation Contribution : 4.8931 %
||T1||/||T2|| : 4.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.956922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160174 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.055980 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.048131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044241
*******************************************************************************
--------------------------
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 0.3229169446 8.7870170474
2 0.5875108750 15.9869841467
3 0.7305792237 19.8800719517
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.498216133619977
@@ 2 2 -112.233622203235242
@@ 2 3 -112.090553854526888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2236 %
Double Excitation Contribution (+/-): 0.1191 % / 0.6573 %
||T1||/||T2|| : 11.3050
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 | | 0.969461 |
| 2 1 | 2 5 | 22 | | -0.203715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028617 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032842 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019453 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5778 %
Double Excitation Contribution (+/-): 0.3077 % / 1.1144 %
||T1||/||T2|| : 8.3256
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 | | 0.961011 |
| 2 1 | 2 4 | 17 | | -0.216906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036402 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030915 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9913 %
Double Excitation Contribution (+/-): 0.1560 % / 0.8527 %
||T1||/||T2|| : 9.9063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.962681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027369 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.021297 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.049333 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023505 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020087
*******************************************************************************
--------------------------
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 0.4196212213 11.4184742768
2 0.6371121614 17.3367038090
3 0.7663912143 20.8545657877
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.401511856869647
@@ 3 2 -112.184020916809558
@@ 3 3 -112.054741863909172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0017 %
Double Excitation Contribution : 4.9983 %
||T1||/||T2|| : 4.3597
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 | | 0.954426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070639 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053057 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060717 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102289 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7837 %
Double Excitation Contribution : 6.2163 %
||T1||/||T2|| : 3.8842
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 | | 0.941487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087179 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121803 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.070383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1069 %
Double Excitation Contribution : 4.8931 %
||T1||/||T2|| : 4.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.956922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160174 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.055980 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.048131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044241
*******************************************************************************
--------------------------
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 0.3229169446 8.7870170474
2 0.5875108750 15.9869841467
3 0.7305792237 19.8800719517
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.498216133619977
@@ 3 2 -112.233622203235242
@@ 3 3 -112.090553854526874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2236 %
Double Excitation Contribution (+/-): 0.1191 % / 0.6573 %
||T1||/||T2|| : 11.3050
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 | | 0.969461 |
| 3 1 | 2 5 | 22 | | -0.203715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028617 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032842 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019453 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5778 %
Double Excitation Contribution (+/-): 0.3077 % / 1.1144 %
||T1||/||T2|| : 8.3256
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 | | 0.961011 |
| 3 1 | 2 4 | 17 | | -0.216906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046676 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036402 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9913 %
Double Excitation Contribution (+/-): 0.1560 % / 0.8527 %
||T1||/||T2|| : 9.9063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.962681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027369 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023505 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.021297 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.049333 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020087
*******************************************************************************
--------------------------
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 0.5884058527 16.0113377298
2 0.5918280223 16.1044597014
3 0.9440867963 25.6899085410
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.232727225498181
@@ 4 2 -112.229305055906380
@@ 4 3 -111.877046281942640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7268 %
Double Excitation Contribution : 3.2732 %
||T1||/||T2|| : 5.4361
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 | | 0.677003 |
| 3 2 | 1 1 | 11 | | -0.677003 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.050563 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.050563 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.050563 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.050563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2307 %
Double Excitation Contribution : 5.7693 %
||T1||/||T2|| : 4.0414
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 | | 0.670274 |
| 3 2 | 1 1 | 11 | | 0.670274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.125559 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063590 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.055136 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.055136 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4664 %
Double Excitation Contribution : 96.5336 %
||T1||/||T2|| : 0.1895
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 | | 0.077432 |
| 3 2 | 1 1 | 11 | | 0.077432 |
| 4 1 | 1 4 | 7 | | -0.038639 |
| 4 1 | 1 5 | 9 | | 0.144156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.264987 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.264987 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.824226 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.218772 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.218772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.037237
Printed all double excitations greater than 0.196503
*******************************************************************************
--------------------------
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 0.5557307886 15.1222040054
2 0.5794199526 15.7668189498
3 0.9086738554 24.7262734011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.265402289638104
@@ 4 2 -112.241713125593066
@@ 4 3 -111.912459222808408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1635 %
Double Excitation Contribution (+/-): 0.1393 % / 0.6972 %
||T1||/||T2|| : 10.8880
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 | | 0.680813 |
| 3 2 | 1 1 | 11 | | 0.680813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.023982 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.023982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.1639 % / 1.4346 %
||T1||/||T2|| : 7.8461
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 | | 0.682455 |
| 3 2 | 1 1 | 11 | | -0.682455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.065909 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030578 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3219 %
Double Excitation Contribution (+/-): 6.3582 % / 89.3199 %
||T1||/||T2|| : 0.2125
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 | | 0.138461 |
| 2 3 | 2 1 | 17 | | -0.043213 |
| 3 2 | 1 1 | 11 | | -0.138461 |
| 3 2 | 2 1 | 12 | | 0.043213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.301052 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.223896 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.301049 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.757247 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.202563 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.202563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.041578
Printed all double excitations greater than 0.195630
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 : -112.8211330782192334
Iter. 1: Coupled cluster CC3 energy : -112.8277138549018730
Iter. 2: Coupled cluster CC3 energy : -112.8276569566325094
Iter. 3: Coupled cluster CC3 energy : -112.8278629620453444
Iter. 4: Coupled cluster CC3 energy : -112.8278894560490926
Iter. 5: Coupled cluster CC3 energy : -112.8278868587061936
Iter. 6: Coupled cluster CC3 energy : -112.8278872412165299
Iter. 7: Coupled cluster CC3 energy : -112.8278872238240780
Iter. 8: Coupled cluster CC3 energy : -112.8278872236472097
CC3 energy converged to within 0.10D-07 is -112.827887223647
Final 2-norm of the CC vector function: 5.12461464D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5478722297
Total RSTAR energy: -112.8211330782
Total CC3 energy: -112.8278872236
+--------------------------------------------+
! 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= 0.736781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5756804723 15.6650625137
2 0.5894416404 16.0395229465
3 0.7333041536 19.9542210659
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.252206751356624
@@ 1 2 -112.238445583240676
@@ 1 3 -112.094583070063663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1172 %
Double Excitation Contribution : 5.8828 %
||T1||/||T2|| : 3.9998
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 | | 0.958694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123660 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.074041 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076006 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074041 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194028
Printed all double excitations greater than 0.048509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9326 %
Double Excitation Contribution : 5.0674 %
||T1||/||T2|| : 4.3283
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 | | -0.672893 |
| 3 3 | 1 1 | 61 | | 0.672893 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.065281 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065281 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.078634 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6466 %
Double Excitation Contribution : 6.3534 %
||T1||/||T2|| : 3.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.326215 |
| 1 1 | 2 5 | 46 | | -0.269291 |
| 2 2 | 1 1 | 56 | | 0.598952 |
| 3 3 | 1 1 | 61 | | 0.598952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.062856 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.081997 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.062856 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079661 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.065547 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079661 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.065547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193542
Printed all double excitations greater than 0.050412
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= 0.733304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575686 15.665215
2 0.589445 16.039618
3 0.733301 19.954139
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.094586086580989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1172 %
Double Excitation Contribution : 5.8828 %
||T1||/||T2|| : 3.9998
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 | | 0.958693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123660 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.074041 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.076006 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074041 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.076006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194028
Printed all double excitations greater than 0.048509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9326 %
Double Excitation Contribution : 5.0674 %
||T1||/||T2|| : 4.3283
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 | | -0.672893 |
| 3 3 | 1 1 | 61 | | 0.672893 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.065281 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065281 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.078634 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6466 %
Double Excitation Contribution : 6.3534 %
||T1||/||T2|| : 3.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.326215 |
| 1 1 | 2 5 | 46 | | -0.269291 |
| 2 2 | 1 1 | 56 | | 0.598952 |
| 3 3 | 1 1 | 61 | | 0.598952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.062856 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.081997 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.062856 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079661 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.065547 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079661 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.065547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193542
Printed all double excitations greater than 0.050412
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= 0.589445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575957 15.672586
2 0.589698 16.046498
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= 0.589698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575957 15.672576
2 0.589698 16.046492
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.238189488223057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1542 %
Double Excitation Contribution : 5.8458 %
||T1||/||T2|| : 4.0133
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 | | 0.958861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123331 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073735 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.075774 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073735 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.075774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9875 %
Double Excitation Contribution : 5.0125 %
||T1||/||T2|| : 4.3532
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 | | -0.673087 |
| 3 3 | 1 1 | 61 | | 0.673087 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.064968 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.064968 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.077662 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.077662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044777
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575981 15.673249
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.251905907533981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1567 %
Double Excitation Contribution : 5.8433 %
||T1||/||T2|| : 4.0142
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 | | 0.958871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123301 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073718 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.075757 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073718 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.075757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048346
--------------------------
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= 0.555731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5182836201 14.1032147160
2 0.5478078090 14.9066087631
3 0.5560810906 15.1317362077
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.309603603557846
@@ 1 2 -112.280079414679037
@@ 1 3 -112.271806133067344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2016 %
Double Excitation Contribution (+/-): 0.3274 % / 0.4711 %
||T1||/||T2|| : 11.1465
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 | | 0.670423 |
| 3 3 | 1 1 | 61 | | 0.670423 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.2073 % / 1.2785 %
||T1||/||T2|| : 8.1427
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 | | 0.980021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0561 %
Double Excitation Contribution (+/-): 0.1527 % / 0.7912 %
||T1||/||T2|| : 10.2442
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 | | 0.680645 |
| 3 3 | 1 1 | 61 | | -0.680645 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019431
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= 0.556081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518284 14.103219
2 0.547807 14.906600
3 0.556081 15.131739
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.271806045139698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2016 %
Double Excitation Contribution (+/-): 0.3274 % / 0.4711 %
||T1||/||T2|| : 11.1465
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 | | 0.670423 |
| 3 3 | 1 1 | 61 | | 0.670423 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.2073 % / 1.2785 %
||T1||/||T2|| : 8.1427
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 | | 0.980021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0561 %
Double Excitation Contribution (+/-): 0.1527 % / 0.7912 %
||T1||/||T2|| : 10.2442
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 | | 0.680645 |
| 3 3 | 1 1 | 61 | | -0.680645 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019431
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= 0.547807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518280 14.103114
2 0.547815 14.906810
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.280072023257276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2016 %
Double Excitation Contribution (+/-): 0.3274 % / 0.4711 %
||T1||/||T2|| : 11.1465
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 | | 0.670423 |
| 3 3 | 1 1 | 61 | | 0.670423 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.2073 % / 1.2785 %
||T1||/||T2|| : 8.1427
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 | | 0.980025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045374 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.037355 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038206 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.037355 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038206 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.028334 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.028334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024379
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518289 14.103349
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.309598676887191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2025 %
Double Excitation Contribution (+/-): 0.3268 % / 0.4707 %
||T1||/||T2|| : 11.1532
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 | | 0.670425 |
| 3 3 | 1 1 | 61 | | 0.670425 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.036105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017860
*******************************************************************************
--------------------------
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= 0.766391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169392756 11.3454948196
2 0.6364286195 17.3181036874
3 0.7632314203 20.7685834194
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.410947948081926
@@ 2 2 -112.191458604146661
@@ 2 3 -112.064655803328279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2059 %
Double Excitation Contribution : 5.7941 %
||T1||/||T2|| : 4.0322
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 | | 0.951335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.114064 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068356 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7095 %
Double Excitation Contribution : 8.2905 %
||T1||/||T2|| : 3.3260
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 | | 0.931067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147825 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109195 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2624 %
Double Excitation Contribution : 5.7376 %
||T1||/||T2|| : 4.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.955483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047907
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= 0.763231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416945 11.345652
2 0.636427 17.318050
3 0.763236 20.768719
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.064650818812481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2059 %
Double Excitation Contribution : 5.7941 %
||T1||/||T2|| : 4.0322
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 | | 0.951334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.114063 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068355 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7095 %
Double Excitation Contribution : 8.2905 %
||T1||/||T2|| : 3.3260
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 | | 0.931065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.147824 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109194 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2624 %
Double Excitation Contribution : 5.7376 %
||T1||/||T2|| : 4.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.955484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047907
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= 0.636427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417186 11.352220
2 0.636450 17.318684
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.191437268930912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2354 %
Double Excitation Contribution : 5.7646 %
||T1||/||T2|| : 4.0432
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 | | 0.951439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050717 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073946 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054752 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.113681 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.068110 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.052176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8147 %
Double Excitation Contribution : 8.1853 %
||T1||/||T2|| : 3.3492
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 | | 0.931580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.146496 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107990 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057220
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417559 11.362346
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417558 11.362331
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 -112.410329217259516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2806 %
Double Excitation Contribution : 5.7194 %
||T1||/||T2|| : 4.0601
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 | | 0.951614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050191 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073764 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054681 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.113094 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.067742 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.051826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047831
*******************************************************************************
--------------------------
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= 0.730579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208787062 8.7315537590
2 0.5886218295 16.0172147555
3 0.7275889501 19.7987024674
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.507008517453798
@@ 2 2 -112.239265394197133
@@ 2 3 -112.100298273571255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1145 %
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
||T1||/||T2|| : 10.5799
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 | | 0.969458 |
| 2 1 | 2 5 | 22 | | -0.201747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037194 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021565 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
||T1||/||T2|| : 7.2806
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 | | 0.958363 |
| 2 1 | 2 4 | 17 | | -0.217303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044292 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039052 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
||T1||/||T2|| : 9.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.963165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021863 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022832 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.054619 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025468 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
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= 0.727589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320883 8.731665
2 0.588612 16.016946
3 0.727592 19.798792
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.100294974676586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1145 %
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
||T1||/||T2|| : 10.5799
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 | | 0.969458 |
| 2 1 | 2 5 | 22 | | -0.201749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037194 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021565 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
||T1||/||T2|| : 7.2806
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 | | 0.958363 |
| 2 1 | 2 4 | 17 | | -0.217303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044292 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039052 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
||T1||/||T2|| : 9.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.963165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.021863 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022832 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.054619 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025468 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
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= 0.588612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321125 8.738250
2 0.588559 16.015515
Converged root to diff. 0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.239327865354923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.1333 % / 0.7483 %
||T1||/||T2|| : 10.6035
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 | | 0.969458 |
| 2 1 | 2 5 | 22 | | -0.201814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029916 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037056 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021495 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.025182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1728 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4280 %
||T1||/||T2|| : 7.3300
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 | | 0.958511 |
| 2 1 | 2 4 | 17 | | -0.217242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043820 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.038547 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.027035
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321532 8.749325
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321531 8.749314
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.506355839306750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1325 % / 0.7424 %
||T1||/||T2|| : 10.6443
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 | | 0.969457 |
| 2 1 | 2 5 | 22 | | -0.201937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029824 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.036821 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021376 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.024985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018707
*******************************************************************************
--------------------------
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= 0.766391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169392756 11.3454948196
2 0.6364286195 17.3181036874
3 0.7632314203 20.7685834194
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.410947948081912
@@ 3 2 -112.191458604146646
@@ 3 3 -112.064655803328279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2059 %
Double Excitation Contribution : 5.7941 %
||T1||/||T2|| : 4.0322
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 | | 0.951335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068356 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.114064 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7095 %
Double Excitation Contribution : 8.2905 %
||T1||/||T2|| : 3.3260
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 | | 0.931067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109195 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147825 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2624 %
Double Excitation Contribution : 5.7376 %
||T1||/||T2|| : 4.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.955483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047907
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= 0.763231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416945 11.345652
2 0.636427 17.318050
3 0.763236 20.768719
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.064650818812481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2059 %
Double Excitation Contribution : 5.7941 %
||T1||/||T2|| : 4.0322
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 | | 0.951334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051082 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.074067 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054799 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068355 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.114063 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7095 %
Double Excitation Contribution : 8.2905 %
||T1||/||T2|| : 3.3260
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 | | 0.931065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109194 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.147824 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2624 %
Double Excitation Contribution : 5.7376 %
||T1||/||T2|| : 4.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.955484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.176384 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059620 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049249 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047907
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= 0.636427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417186 11.352220
2 0.636450 17.318684
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.191437268930912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2354 %
Double Excitation Contribution : 5.7646 %
||T1||/||T2|| : 4.0432
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 | | 0.951439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050717 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073946 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054752 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068110 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.113681 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.052176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8147 %
Double Excitation Contribution : 8.1853 %
||T1||/||T2|| : 3.3492
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 | | 0.931580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107990 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.146496 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.191640
Printed all double excitations greater than 0.057220
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417559 11.362346
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417558 11.362331
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 -112.410329217259516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2806 %
Double Excitation Contribution : 5.7194 %
||T1||/||T2|| : 4.0601
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 | | 0.951614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050191 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.073764 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054681 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067742 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.113094 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.051826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047831
*******************************************************************************
--------------------------
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= 0.730579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208787062 8.7315537590
2 0.5886218295 16.0172147555
3 0.7275889501 19.7987024674
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.507008517453798
@@ 3 2 -112.239265394197133
@@ 3 3 -112.100298273571255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1145 %
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
||T1||/||T2|| : 10.5799
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 | | 0.969458 |
| 3 1 | 2 5 | 22 | | -0.201747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037194 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021565 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
||T1||/||T2|| : 7.2806
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 | | 0.958363 |
| 3 1 | 2 4 | 17 | | -0.217303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057627 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044292 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
||T1||/||T2|| : 9.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.963165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021863 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025468 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022832 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.054619 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
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= 0.727589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320883 8.731665
2 0.588612 16.016946
3 0.727592 19.798792
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.100294974676586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1145 %
Double Excitation Contribution (+/-): 0.1337 % / 0.7517 %
||T1||/||T2|| : 10.5799
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 | | 0.969458 |
| 3 1 | 2 5 | 22 | | -0.201749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029975 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037194 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021565 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution (+/-): 0.4050 % / 1.4466 %
||T1||/||T2|| : 7.2806
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 | | 0.958363 |
| 3 1 | 2 4 | 17 | | -0.217303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057627 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044292 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.1855 % / 0.9948 %
||T1||/||T2|| : 9.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.963165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027986 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.021863 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025468 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022832 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.054619 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
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= 0.588612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321125 8.738250
2 0.588559 16.015515
Converged root to diff. 0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.239327865354923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.1333 % / 0.7483 %
||T1||/||T2|| : 10.6035
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 | | 0.969458 |
| 3 1 | 2 5 | 22 | | -0.201814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029916 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037056 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021495 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.025182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1728 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4280 %
||T1||/||T2|| : 7.3300
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 | | 0.958511 |
| 3 1 | 2 4 | 17 | | -0.217242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057016 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043820 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.038547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.027035
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321532 8.749325
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321531 8.749314
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.506355839306750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1325 % / 0.7424 %
||T1||/||T2|| : 10.6443
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 | | 0.969457 |
| 3 1 | 2 5 | 22 | | -0.201937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029824 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036821 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021376 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.024985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018707
*******************************************************************************
--------------------------
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= 0.944087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5874166190 15.9844193104
2 0.5890247409 16.0281785349
3 0.8622824022 23.4638977451
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.240470604667649
@@ 4 2 -112.238862482708555
@@ 4 3 -111.965604821399424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2043 %
Double Excitation Contribution : 3.7957 %
||T1||/||T2|| : 5.0344
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 | | 0.675282 |
| 3 2 | 1 1 | 11 | | -0.675282 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057579 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057579 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057579 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6725 %
Double Excitation Contribution : 7.3275 %
||T1||/||T2|| : 3.5563
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 | | 0.664839 |
| 3 2 | 1 1 | 11 | | 0.664839 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.158681 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.070139 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059888 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059888 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.070139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.192533
Printed all double excitations greater than 0.054139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6194 %
Double Excitation Contribution : 96.3806 %
||T1||/||T2|| : 0.1938
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 | | 0.101863 |
| 3 2 | 1 1 | 11 | | 0.101863 |
| 4 1 | 1 5 | 9 | | 0.114495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.285060 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.285060 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.822573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.038050
Printed all double excitations greater than 0.196347
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= 0.862282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587488 15.986369
2 0.589199 16.032908
3 0.864507 23.524419
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= 0.864507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587487 15.986325
2 0.589194 16.032793
3 0.864448 23.522826
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.963439234894295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2207 %
Double Excitation Contribution : 3.7793 %
||T1||/||T2|| : 5.0458
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 | | 0.675342 |
| 3 2 | 1 1 | 11 | | -0.675342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057351 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057351 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057351 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7337 %
Double Excitation Contribution : 7.2663 %
||T1||/||T2|| : 3.5724
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 | | 0.665055 |
| 3 2 | 1 1 | 11 | | 0.665055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.157381 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069899 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059745 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059745 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.069899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.192597
Printed all double excitations greater than 0.053912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5790 %
Double Excitation Contribution : 96.4210 %
||T1||/||T2|| : 0.1927
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 | | 0.100588 |
| 3 2 | 1 1 | 11 | | 0.100588 |
| 4 1 | 1 5 | 9 | | 0.115093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.285503 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.285503 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.821993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.037837
Printed all double excitations greater than 0.196388
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= 0.589194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587713 15.992474
2 0.589697 16.046485
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= 0.589697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587712 15.992465
2 0.589697 16.046464
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 -112.238190492103541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2698 %
Double Excitation Contribution : 3.7302 %
||T1||/||T2|| : 5.0802
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 | | 0.675514 |
| 3 2 | 1 1 | 11 | | -0.675514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.056669 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056669 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.056669 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9108 %
Double Excitation Contribution : 7.0892 %
||T1||/||T2|| : 3.6202
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 | | 0.665689 |
| 3 2 | 1 1 | 11 | | 0.665689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.153604 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.069208 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059315 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.059315 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.069208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053251
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587714 15.992499
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.240173666188994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2698 %
Double Excitation Contribution : 3.7302 %
||T1||/||T2|| : 5.0802
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 | | 0.675514 |
| 3 2 | 1 1 | 11 | | -0.675514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.056669 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.056669 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.056669 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038628
*******************************************************************************
--------------------------
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= 0.908674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5559246519 15.1274792940
2 0.5764721157 15.6866042279
3 0.8245180925 22.4362786033
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.271962571771866
@@ 4 2 -112.251415107902545
@@ 4 3 -112.003369131138484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.1544 % / 0.8045 %
||T1||/||T2|| : 10.1629
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 | | 0.680604 |
| 3 2 | 1 1 | 11 | | 0.680604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027342 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.020323 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.020323 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9078 %
Double Excitation Contribution (+/-): 0.1868 % / 1.9055 %
||T1||/||T2|| : 6.8408
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 | | 0.680916 |
| 3 2 | 1 1 | 11 | | -0.680916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.085504 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034242 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5813 %
Double Excitation Contribution (+/-): 7.1001 % / 85.3187 %
||T1||/||T2|| : 0.2864
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 | | 0.185555 |
| 3 2 | 1 1 | 11 | | -0.185555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.319518 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.238618 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.319517 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.729820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.055068
Printed all double excitations greater than 0.192269
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= 0.824518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555962 15.128492
2 0.576656 15.691597
3 0.826781 22.497853
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= 0.826781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555963 15.128512
2 0.576654 15.691546
3 0.826722 22.496247
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.001165345943804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.1540 % / 0.8010 %
||T1||/||T2|| : 10.1839
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 | | 0.680618 |
| 3 2 | 1 1 | 11 | | 0.680618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027226 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.020222 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.020222 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9280 %
Double Excitation Contribution (+/-): 0.1861 % / 1.8859 %
||T1||/||T2|| : 6.8748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.680980 |
| 3 2 | 1 1 | 11 | | -0.680980 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.084720 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034097 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3916 %
Double Excitation Contribution (+/-): 7.1080 % / 85.5004 %
||T1||/||T2|| : 0.2825
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 | | 0.183210 |
| 3 2 | 1 1 | 11 | | -0.183210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.319873 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.238719 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.319873 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.730133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.054375
Printed all double excitations greater than 0.192467
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= 0.576654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556069 15.131408
2 0.577122 15.704280
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= 0.577122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556069 15.131411
2 0.577122 15.704277
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 -112.250765647734696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0552 %
Double Excitation Contribution (+/-): 0.1528 % / 0.7920 %
||T1||/||T2|| : 10.2394
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 | | 0.680650 |
| 3 2 | 1 1 | 11 | | 0.680650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026931 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019970 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019970 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9799 %
Double Excitation Contribution (+/-): 0.1843 % / 1.8358 %
||T1||/||T2|| : 6.9644
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 | | 0.681150 |
| 3 2 | 1 1 | 11 | | -0.681150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.082672 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033741 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028426
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556081 15.131736
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.271806156051582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0559 %
Double Excitation Contribution (+/-): 0.1527 % / 0.7913 %
||T1||/||T2|| : 10.2433
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 | | 0.680652 |
| 3 2 | 1 1 | 11 | | 0.680652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026913 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019955 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019955 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019433
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5478722297
Total MP2 energy: -112.8087670332
Total CC2 energy: -112.8109526494
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5830887 | 15.86665 | 127973.167 | 96.98 |
| ^1A1 | 2 | 0.6027250 | 16.40098 | 132282.845 | 97.87 |
| ^1A1 | 3 | 0.7380281 | 20.08277 | 161978.446 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5232929 | 14.23953 | 114849.523 | 99.43 |
| ^3A1 | 2 | 0.5543245 | 15.08394 | 121660.155 | 99.18 |
| ^3A1 | 3 | 0.5607482 | 15.25873 | 123069.995 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4242279 | 11.54383 | 93107.252 | 97.11 |
| ^1B1 | 2 | 0.6373515 | 17.34322 | 139882.482 | 95.45 |
| ^1B1 | 3 | 0.7735430 | 21.04918 | 169773.065 | 97.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3227568 | 8.78266 | 70836.939 | 99.49 |
| ^3B1 | 2 | 0.5868306 | 15.96847 | 128794.423 | 98.71 |
| ^3B1 | 3 | 0.7357696 | 20.02131 | 161482.752 | 99.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4242279 | 11.54383 | 93107.252 | 97.11 |
| ^1B2 | 2 | 0.6373515 | 17.34322 | 139882.482 | 95.45 |
| ^1B2 | 3 | 0.7735430 | 21.04918 | 169773.065 | 97.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3227568 | 8.78266 | 70836.939 | 99.49 |
| ^3B2 | 2 | 0.5868306 | 15.96847 | 128794.423 | 98.71 |
| ^3B2 | 3 | 0.7357696 | 20.02131 | 161482.752 | 99.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5929343 | 16.13456 | 130134.038 | 97.73 |
| ^1A2 | 2 | 0.6027250 | 16.40098 | 132282.851 | 97.25 |
| ^1A2 | 3 | 0.9961249 | 27.10594 | 218624.149 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5607483 | 15.25874 | 123070.024 | 99.36 |
| ^3A2 | 2 | 0.5907393 | 16.07483 | 129652.291 | 99.18 |
| ^3A2 | 3 | 0.9814998 | 26.70797 | 215414.304 | 98.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2278639898
2 ^1A1 -112.2082276542
3 ^1A1 -112.0729245371
1 ^3A1 -112.2876597137
2 ^3A1 -112.2566281910
3 ^3A1 -112.2502044886
1 ^1B1 -112.3867247911
2 ^1B1 -112.1736011591
3 ^1B1 -112.0374096405
1 ^3B1 -112.4881958043
2 ^3B1 -112.2241220755
3 ^3B1 -112.0751830866
1 ^1B2 -112.3867247911
2 ^1B2 -112.1736011591
3 ^1B2 -112.0374096405
1 ^3B2 -112.4881958043
2 ^3B2 -112.2241220755
3 ^3B2 -112.0751830866
1 ^1A2 -112.2180183406
2 ^1A2 -112.2082276283
3 ^1A2 -111.8148277240
1 ^3A2 -112.2502043539
2 ^3A2 -112.2202133392
3 ^3A2 -111.8294528551
Total SCF energy: -112.5478722297
Total RSTAR energy: -112.8109526494
Total CCSD energy: -112.8211330782
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5787438 | 15.74842 | 127019.583 | 94.92 |
| ^1A1 | 2 | 0.5918282 | 16.10446 | 129891.266 | 95.82 |
| ^1A1 | 3 | 0.7367807 | 20.04882 | 161704.663 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5171232 | 14.07164 | 113495.432 | 99.29 |
| ^3A1 | 2 | 0.5507416 | 14.98644 | 120873.810 | 98.71 |
| ^3A1 | 3 | 0.5557311 | 15.12221 | 121968.870 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4196212 | 11.41847 | 92096.212 | 95.00 |
| ^1B1 | 2 | 0.6371122 | 17.33670 | 139829.955 | 93.78 |
| ^1B1 | 3 | 0.7663912 | 20.85457 | 168203.428 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3229169 | 8.78702 | 70872.077 | 99.22 |
| ^3B1 | 2 | 0.5875109 | 15.98698 | 128943.732 | 98.58 |
| ^3B1 | 3 | 0.7305792 | 19.88007 | 160343.604 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4196212 | 11.41847 | 92096.212 | 95.00 |
| ^1B2 | 2 | 0.6371122 | 17.33670 | 139829.955 | 93.78 |
| ^1B2 | 3 | 0.7663912 | 20.85457 | 168203.428 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3229169 | 8.78702 | 70872.077 | 99.22 |
| ^3B2 | 2 | 0.5875109 | 15.98698 | 128943.732 | 98.58 |
| ^3B2 | 3 | 0.7305792 | 19.88007 | 160343.604 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5884059 | 16.01134 | 129140.156 | 96.73 |
| ^1A2 | 2 | 0.5918280 | 16.10446 | 129891.236 | 94.23 |
| ^1A2 | 3 | 0.9440868 | 25.68991 | 207203.100 | 3.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5557308 | 15.12220 | 121968.809 | 99.16 |
| ^3A2 | 2 | 0.5794200 | 15.76682 | 127167.979 | 98.40 |
| ^3A2 | 3 | 0.9086739 | 24.72627 | 199430.858 | 4.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2423892701
2 ^1A1 -112.2293049177
3 ^1A1 -112.0843524158
1 ^3A1 -112.3040098336
2 ^3A1 -112.2703914696
3 ^3A1 -112.2654020104
1 ^1B1 -112.4015118569
2 ^1B1 -112.1840209168
3 ^1B1 -112.0547418639
1 ^3B1 -112.4982161336
2 ^3B1 -112.2336222032
3 ^3B1 -112.0905538545
1 ^1B2 -112.4015118569
2 ^1B2 -112.1840209168
3 ^1B2 -112.0547418639
1 ^3B2 -112.4982161336
2 ^3B2 -112.2336222032
3 ^3B2 -112.0905538545
1 ^1A2 -112.2327272255
2 ^1A2 -112.2293050559
3 ^1A2 -111.8770462819
1 ^3A2 -112.2654022896
2 ^3A2 -112.2417131256
3 ^3A2 -111.9124592228
Total SCF energy: -112.5478722297
Total RSTAR energy: -112.8211330782
Total CC3 energy: -112.8278872236
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5759813 | 15.67325 | 126413.286 | 94.16 |
| ^1A1 | 2 | 0.5896977 | 16.04649 | 129423.692 | 94.99 |
| ^1A1 | 3 | 0.7333011 | 19.95414 | 160940.995 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5182885 | 14.10335 | 113751.187 | 99.20 |
| ^3A1 | 2 | 0.5478152 | 14.90681 | 120231.538 | 98.51 |
| ^3A1 | 3 | 0.5560812 | 15.13174 | 122045.711 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4175580 | 11.36233 | 91643.389 | 94.28 |
| ^1B1 | 2 | 0.6364500 | 17.31868 | 139684.618 | 91.81 |
| ^1B1 | 3 | 0.7632364 | 20.76872 | 167511.027 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3215314 | 8.74931 | 70567.981 | 99.13 |
| ^3B1 | 2 | 0.5885594 | 16.01551 | 129173.847 | 98.17 |
| ^3B1 | 3 | 0.7275922 | 19.79879 | 159688.039 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4175580 | 11.36233 | 91643.389 | 94.28 |
| ^1B2 | 2 | 0.6364500 | 17.31868 | 139684.618 | 91.81 |
| ^1B2 | 3 | 0.7632364 | 20.76872 | 167511.027 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3215314 | 8.74931 | 70567.981 | 99.13 |
| ^3B2 | 2 | 0.5885594 | 16.01551 | 129173.847 | 98.17 |
| ^3B2 | 3 | 0.7275922 | 19.79879 | 159688.039 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5877136 | 15.99250 | 128988.215 | 96.27 |
| ^1A2 | 2 | 0.5896967 | 16.04646 | 129423.472 | 92.91 |
| ^1A2 | 3 | 0.8644480 | 23.52283 | 189724.402 | 3.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5560811 | 15.13174 | 122045.686 | 99.06 |
| ^3A2 | 2 | 0.5771216 | 15.70428 | 126663.544 | 97.98 |
| ^3A2 | 3 | 0.8267219 | 22.49625 | 181444.478 | 7.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2519059075
2 ^1A1 -112.2381894882
3 ^1A1 -112.0945860866
1 ^3A1 -112.3095986769
2 ^3A1 -112.2800720233
3 ^3A1 -112.2718060451
1 ^1B1 -112.4103292173
2 ^1B1 -112.1914372689
3 ^1B1 -112.0646508188
1 ^3B1 -112.5063558393
2 ^3B1 -112.2393278654
3 ^3B1 -112.1002949747
1 ^1B2 -112.4103292173
2 ^1B2 -112.1914372689
3 ^1B2 -112.0646508188
1 ^3B2 -112.5063558393
2 ^3B2 -112.2393278654
3 ^3B2 -112.1002949747
1 ^1A2 -112.2401736662
2 ^1A2 -112.2381904921
3 ^1A2 -111.9634392349
1 ^3A2 -112.2718061561
2 ^3A2 -112.2507656477
3 ^3A2 -112.0011653459
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1160.693 152.810
Date and time (Linux) : Wed Oct 9 14:39:24 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 21 seconds
Total wall time used in DALTON: 2 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 14:39:24 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink