loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/CO/DZ-FC/co_co-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8131 lines
325 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:39:26 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.77156869 Isotope 1
6 : 0.00000000 0.00000000 -1.02843131 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.220586 0.000000 1.000000 0.000000
IC 6.220586 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 81242.99 MHz ( 2.709974 cm-1)
@ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210
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
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
-0.091740
Huckel EWMO eigenvalues for symmetry : 2
-0.756430 -0.266670
Huckel EWMO eigenvalues for symmetry : 3
-0.756430 -0.266670
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:26 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.227666822 2.79D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.001565
@ MULPOP C 0.03; O -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.630481588 6.62D-01 -4.03D-01 5 1 1 0
Virial theorem: -V/T = 1.981561
@ MULPOP C -0.02; O 0.02;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.649394669 1.73D-01 -1.89D-02 5 1 1 0
Virial theorem: -V/T = 1.989961
@ MULPOP C -0.12; O 0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.651156109 7.85D-02 -1.76D-03 5 1 1 0
Virial theorem: -V/T = 1.988458
@ MULPOP C -0.07; O 0.07;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.651444930 9.42D-03 -2.89D-04 5 1 1 0
Virial theorem: -V/T = 1.989066
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 6 -112.651451713 9.98D-04 -6.78D-06 5 1 1 0
Virial theorem: -V/T = 1.989013
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 7 -112.651451798 9.47D-05 -8.41D-08 5 1 1 0
Virial theorem: -V/T = 1.989019
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 8 -112.651451798 1.02D-05 -7.24D-10 5 1 1 0
Virial theorem: -V/T = 1.989019
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 9 -112.651451798 1.23D-06 -6.22D-12 5 1 1 0
Virial theorem: -V/T = 1.989019
@ MULPOP C -0.10; O 0.10;
-----------------------------------------------------------------------------
@ 10 -112.651451798 2.92D-07 -8.53D-14 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.651451798248 2.92D-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 -20.66178171 -11.29854501 -1.64768985 -0.81743596 -0.52170875
0.38858167 0.66546014 0.99959526 1.34574589 1.36618203
1.88267309 2.70237428 2.86109530 2.98280719 4.13028221
6.21797774
2 B1 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915
3.61596872
3 B2 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915
3.61596872
4 A2 1.34574589 2.98280719
E(LUMO) : 0.23177547 au (symmetry 3)
- E(HOMO) : -0.52170875 au (symmetry 1)
------------------------------------------
gap : 0.75348423 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.651451798248
@ Nuclear repulsion: 26.666666666667
@ Electronic energy: -139.318118464914
@ Final gradient norm: 0.000000291774
Date and time (Linux) : Wed Oct 9 14:39:26 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 -0.0004 1.0010 -0.0401 -0.0104 -0.0074 -0.0271 0.3995
2 C :s -0.0016 0.0108 0.4733 0.4326 0.6099 -0.1042 1.8042
3 C :s 0.0019 -0.0002 -0.1987 -0.2101 0.2716 2.0147 -2.9351
4 C :pz -0.0015 0.0074 0.3805 0.2483 -0.6572 0.1198 -0.8791
5 C :pz 0.0012 -0.0024 -0.1632 -0.1480 0.1352 1.7277 0.8730
6 C :dxx 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587
7 C :dyy 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587
8 C :dzz -0.0004 0.0001 0.0296 0.0110 -0.0205 0.0085 0.1716
9 O :s 1.0011 -0.0015 -0.0195 -0.0036 0.0027 0.0732 -0.0477
10 O :s 0.0074 0.0026 0.8023 -0.4574 -0.1332 -0.1478 -0.1033
11 O :s -0.0036 -0.0071 -0.2229 -0.1709 0.0220 -2.1462 0.4571
12 O :pz -0.0036 -0.0031 -0.3142 -0.8190 0.2449 -0.0163 0.2217
13 O :pz 0.0021 0.0038 0.1413 0.1150 -0.0421 0.4134 -0.4379
14 O :dxx -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101
15 O :dyy -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101
16 O :dzz -0.0002 0.0008 0.0231 0.0196 -0.0123 -0.0021 0.0131
Orbital 8 9 10 11 12 13 14
1 C :s 0.6513 0.0000 0.2878 -0.4118 -0.1071 -0.0545 0.0000
2 C :s 2.4416 0.0000 1.3087 -1.6769 1.6448 0.3184 0.0000
3 C :s -1.1538 -0.0000 -1.5765 -1.2525 -0.1637 0.3838 -0.0000
4 C :pz 0.5154 -0.0000 0.9027 -0.7534 -0.1361 -1.5903 -0.0000
5 C :pz -0.0681 0.0000 -1.1288 -1.0185 -0.2708 0.4385 0.0000
6 C :dxx 0.0047 -0.4845 0.2885 0.1061 -0.8361 -0.0667 0.1710
7 C :dyy 0.0047 0.4845 0.2885 0.1061 -0.8361 -0.0667 -0.1710
8 C :dzz 0.1703 -0.0000 -0.4318 -0.1096 -0.5501 -1.1541 -0.0000
9 O :s -0.0302 0.0000 0.0033 -0.7281 -0.3289 0.7620 0.0000
10 O :s -0.2789 0.0000 -0.3652 -2.7760 -1.3334 2.8531 0.0000
11 O :s -0.8947 -0.0000 0.8728 6.3728 2.5136 -1.5327 -0.0000
12 O :pz -0.7182 -0.0000 0.4471 -0.6002 0.5196 -1.3123 -0.0000
13 O :pz 2.0959 0.0000 0.1191 -0.6453 -1.2612 0.7373 0.0000
14 O :dxx -0.0298 -0.0548 -0.0422 -0.0818 -0.0674 0.1338 -0.5109
15 O :dyy -0.0298 0.0548 -0.0422 -0.0818 -0.0674 0.1338 0.5109
16 O :dzz -0.0074 0.0000 0.0648 -0.2526 -0.0027 -0.0805 0.0000
Orbital 15
1 C :s 1.1369
2 C :s 4.1960
3 C :s -1.3542
4 C :pz 2.3125
5 C :pz -0.6443
6 C :dxx -0.1675
7 C :dyy -0.1675
8 C :dzz 0.2037
9 O :s 0.0615
10 O :s 0.0876
11 O :s -2.8825
12 O :pz 0.9992
13 O :pz 0.9169
14 O :dxx 0.3799
15 O :dyy 0.3799
16 O :dzz -0.7398
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766
2 C :px -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506
3 C :dxz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153
4 O :px 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501
5 O :px -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400
6 O :dxz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766
2 C :py -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506
3 C :dyz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153
4 O :py 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501
5 O :py -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400
6 O :dyz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9691 -0.3419
2 O :dxy -0.1096 1.0217
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:39:26 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6618
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2985
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.9129373303520936
Iter. 1: Coupled cluster CC2 energy : -112.9128019403051582
Iter. 2: Coupled cluster CC2 energy : -112.9153433243181581
Iter. 3: Coupled cluster CC2 energy : -112.9158303828631205
Iter. 4: Coupled cluster CC2 energy : -112.9157928115074867
Iter. 5: Coupled cluster CC2 energy : -112.9157906097560726
Iter. 6: Coupled cluster CC2 energy : -112.9157914113599759
Iter. 7: Coupled cluster CC2 energy : -112.9157913334912706
Iter. 8: Coupled cluster CC2 energy : -112.9157913144113792
Iter. 9: Coupled cluster CC2 energy : -112.9157913178266313
CC2 energy converged to within 0.10D-07 is -112.915791317827
Final 2-norm of the CC vector function: 2.23980223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6514517982
Total MP2 energy: -112.9129373304
Total CC2 energy: -112.9157913178
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5494330309 14.9508333027
2 0.5856454196 15.9362225238
3 0.6992678189 19.0280452869
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.366358286881152
@@ 1 2 -112.330145898215989
@@ 1 3 -112.216523498883220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7740 %
Double Excitation Contribution : 2.2260 %
||T1||/||T2|| : 6.6275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.686039 |
| 3 3 | 1 1 | 39 | | -0.686039 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.050015 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.050015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8534 %
Double Excitation Contribution : 3.1466 %
||T1||/||T2|| : 5.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.960515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.091153 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.056690 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.051540 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.056690 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.051540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6233 %
Double Excitation Contribution : 3.3767 %
||T1||/||T2|| : 5.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.235697 |
| 1 1 | 2 3 | 24 | | 0.205346 |
| 2 2 | 1 1 | 34 | | 0.634353 |
| 3 3 | 1 1 | 39 | | 0.634353 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.055742 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.090780 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036752
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4697907693 12.7836571228
2 0.5064515448 13.7812475692
3 0.5559562190 15.1283382783
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.446000548488229
@@ 1 2 -112.409339773029714
@@ 1 3 -112.359835098858667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4000 %
Double Excitation Contribution (+/-): 0.2691 % / 0.3309 %
||T1||/||T2|| : 12.8716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.679239 |
| 3 3 | 1 1 | 39 | | 0.679239 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1596 % / 0.5152 %
||T1||/||T2|| : 12.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.685415 |
| 3 3 | 1 1 | 39 | | 0.685415 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.038527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1429 %
Double Excitation Contribution (+/-): 0.2267 % / 0.6303 %
||T1||/||T2|| : 10.7552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033197 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.026450 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.025655 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.026450 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.025655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4020516160 10.9403809943
2 0.6106498400 16.6166274145
3 0.7746760919 21.0800087745
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.513739701861539
@@ 2 2 -112.305141477809144
@@ 2 3 -112.141115225943608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9783 %
Double Excitation Contribution : 3.0217 %
||T1||/||T2|| : 5.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.047164 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.043657 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.038654 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066414 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049832 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.034932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0108 %
Double Excitation Contribution : 4.9892 %
||T1||/||T2|| : 4.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.946338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092339 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.110723 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.050144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3170 %
Double Excitation Contribution : 2.6830 %
||T1||/||T2|| : 6.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.747981 |
| 2 1 | 2 3 | 12 | | -0.628880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.062986 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.056957 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.038561 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.046049 |
| 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032760
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3016727713 8.2089336848
2 0.5565926611 15.1456567506
3 0.7401565753 20.1406849468
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.614118546554067
@@ 2 2 -112.359198656691021
@@ 2 3 -112.175634742496072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4595 %
Double Excitation Contribution (+/-): 0.1351 % / 0.4054 %
||T1||/||T2|| : 13.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020166 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.014808 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.024033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6124 %
Double Excitation Contribution (+/-): 0.4158 % / 0.9718 %
||T1||/||T2|| : 8.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.967582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.037325 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.046275 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4442 %
Double Excitation Contribution (+/-): 0.1555 % / 0.4003 %
||T1||/||T2|| : 13.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.449968 |
| 2 1 | 2 3 | 12 | | 0.865139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.015083 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.016917 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021710 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.014946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014911
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4020516160 10.9403809943
2 0.6106498400 16.6166274145
3 0.7746760919 21.0800087745
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.513739701861539
@@ 3 2 -112.305141477809144
@@ 3 3 -112.141115225943608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9783 %
Double Excitation Contribution : 3.0217 %
||T1||/||T2|| : 5.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.038654 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.047164 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.043657 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049832 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066414 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.034932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0108 %
Double Excitation Contribution : 4.9892 %
||T1||/||T2|| : 4.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.946338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110723 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.092339 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.050144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3170 %
Double Excitation Contribution : 2.6830 %
||T1||/||T2|| : 6.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.747981 |
| 3 1 | 2 3 | 12 | | -0.628880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.062986 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.046049 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.056957 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.038561 |
| 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032760
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3016727713 8.2089336848
2 0.5565926611 15.1456567506
3 0.7401565753 20.1406849468
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.614118546554067
@@ 3 2 -112.359198656691035
@@ 3 3 -112.175634742496086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4595 %
Double Excitation Contribution (+/-): 0.1351 % / 0.4054 %
||T1||/||T2|| : 13.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020166 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.024033 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.014808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6124 %
Double Excitation Contribution (+/-): 0.4158 % / 0.9718 %
||T1||/||T2|| : 8.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.967582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039404 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.046275 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.037325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4442 %
Double Excitation Contribution (+/-): 0.1555 % / 0.4003 %
||T1||/||T2|| : 13.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.449968 |
| 3 1 | 2 3 | 12 | | 0.865139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.015083 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.016917 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021710 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.014946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014911
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386349922 14.6570037206
2 0.5494329155 14.9508301612
3 0.9701064367 26.3979389747
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.377156325668167
@@ 4 2 -112.366358402327805
@@ 4 3 -111.945684881087601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5828 %
Double Excitation Contribution : 2.4172 %
||T1||/||T2|| : 6.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683223 |
| 3 2 | 1 1 | 7 | | -0.683221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.044409 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.044409 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.044407 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.044407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.031095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0748 %
Double Excitation Contribution : 2.9252 %
||T1||/||T2|| : 5.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683599 |
| 3 2 | 1 1 | 7 | | 0.683565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.039263 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.052385 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.047280 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.047283 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.052388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7327 %
Double Excitation Contribution : 4.2673 %
||T1||/||T2|| : 4.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.681504 |
| 3 2 | 2 1 | 8 | | 0.681479 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.063663 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.065302 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.063666 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.065306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5064510601 13.7812343811
2 0.5363548911 14.5949590151
3 0.9581956052 26.0738287603
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.409340257683411
@@ 4 2 -112.379436426710569
@@ 4 3 -111.957595712668038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1596 % / 0.5152 %
||T1||/||T2|| : 12.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.685406 |
| 3 2 | 1 1 | 7 | | 0.685424 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020533 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.017992 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.017991 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1361 %
Double Excitation Contribution (+/-): 0.1861 % / 0.6779 %
||T1||/||T2|| : 10.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688542 |
| 3 2 | 1 1 | 7 | | -0.688541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.019189 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.024901 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.019755 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019755 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2566 % / 0.9292 %
||T1||/||T2|| : 9.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.688827 |
| 3 2 | 2 1 | 8 | | 0.688788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.029684 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.030533 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.029684 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.030533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9157913178266313
Iter. 1: Coupled cluster CCSD energy : -112.9189007082210736
Iter. 2: Coupled cluster CCSD energy : -112.9246989729934540
Iter. 3: Coupled cluster CCSD energy : -112.9248597273023051
Iter. 4: Coupled cluster CCSD energy : -112.9248930184815407
Iter. 5: Coupled cluster CCSD energy : -112.9249083771887001
Iter. 6: Coupled cluster CCSD energy : -112.9249063562231896
Iter. 7: Coupled cluster CCSD energy : -112.9249065352048262
Iter. 8: Coupled cluster CCSD energy : -112.9249065592090346
Iter. 9: Coupled cluster CCSD energy : -112.9249065254487618
Iter. 10: Coupled cluster CCSD energy : -112.9249065149914912
Iter. 11: Coupled cluster CCSD energy : -112.9249065119448971
CCSD energy converged to within 0.10D-07 is -112.924906511945
Final 2-norm of the CC vector function: 5.78904288D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9157913178
Total CCSD energy: -112.9249065119
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5372391242 14.6190202200
2 0.5818047778 15.8317133444
3 0.6999227017 19.0458655535
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.387667387790842
@@ 1 2 -112.343101734128240
@@ 1 3 -112.224983810236068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6793 %
Double Excitation Contribution : 4.3207 %
||T1||/||T2|| : 4.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.677101 |
| 3 3 | 1 1 | 39 | | -0.677101 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.067533 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067533 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.060982 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.060982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6730 %
Double Excitation Contribution : 5.3270 %
||T1||/||T2|| : 4.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.951119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116155 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073155 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.067641 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073155 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.067641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7691 %
Double Excitation Contribution : 5.2309 %
||T1||/||T2|| : 4.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.240966 |
| 1 1 | 2 3 | 24 | | 0.221678 |
| 2 2 | 1 1 | 34 | | 0.624850 |
| 3 3 | 1 1 | 39 | | 0.624850 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.065179 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.078684 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065179 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.064679 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050559 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.064679 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.050559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045743
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4621711354 12.5763163368
2 0.5003885564 13.6162652618
3 0.5529614753 15.0468471567
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.462735376520385
@@ 1 2 -112.424517955570735
@@ 1 3 -112.371945036679705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2447 %
Double Excitation Contribution (+/-): 0.3042 % / 0.4511 %
||T1||/||T2|| : 11.4628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678568 |
| 3 3 | 1 1 | 39 | | 0.678568 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.035476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1139 %
Double Excitation Contribution (+/-): 0.1374 % / 0.7486 %
||T1||/||T2|| : 10.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.683766 |
| 3 3 | 1 1 | 39 | | 0.683766 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.046675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6401 %
Double Excitation Contribution (+/-): 0.1947 % / 1.1652 %
||T1||/||T2|| : 8.5168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.043163 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.036334 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.034520 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.036334 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.034520 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.027078 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.027078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023323
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3978134574 10.8250548345
2 0.6093573034 16.5814557045
3 0.7672662344 20.8783762969
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.527093054499019
@@ 2 2 -112.315549208524772
@@ 2 3 -112.157640277498004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060110 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.056083 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.108286 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064422 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.049019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6801 %
Double Excitation Contribution : 7.3199 %
||T1||/||T2|| : 3.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.936274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.088648 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.124370 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103962 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.056846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192541
Printed all double excitations greater than 0.054111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7533 %
Double Excitation Contribution : 5.2467 %
||T1||/||T2|| : 4.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.674457 |
| 2 1 | 2 3 | 12 | | -0.689786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060095 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.124165 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.060472 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.062178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3017576096 8.2112422544
2 0.5572560796 15.1637092865
3 0.7348139359 19.9953043325
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.623148902297018
@@ 2 2 -112.367650432301303
@@ 2 3 -112.190092576047434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1762 %
Double Excitation Contribution (+/-): 0.1286 % / 0.6952 %
||T1||/||T2|| : 10.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027707 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.035754 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.024430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.3168 % / 1.2128 %
||T1||/||T2|| : 8.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964522 |
| 2 1 | 2 2 | 7 | | -0.202915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032219 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048858 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8350 %
Double Excitation Contribution (+/-): 0.1871 % / 0.9778 %
||T1||/||T2|| : 9.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.409450 |
| 2 1 | 2 3 | 12 | | 0.883024 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023839 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.049923 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024146 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026007 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.027183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021587
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3978134574 10.8250548345
2 0.6093573034 16.5814557045
3 0.7672662344 20.8783762969
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.527093054499034
@@ 3 2 -112.315549208524772
@@ 3 3 -112.157640277498004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.060110 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.056083 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064422 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.108286 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.049019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6801 %
Double Excitation Contribution : 7.3199 %
||T1||/||T2|| : 3.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.936274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.124370 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.056846 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.088648 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.103962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192541
Printed all double excitations greater than 0.054111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7533 %
Double Excitation Contribution : 5.2467 %
||T1||/||T2|| : 4.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.674457 |
| 3 1 | 2 3 | 12 | | -0.689786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.060095 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.124165 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.060472 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.062178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045811
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3017576096 8.2112422544
2 0.5572560796 15.1637092865
3 0.7348139359 19.9953043325
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.623148902297032
@@ 3 2 -112.367650432301318
@@ 3 3 -112.190092576047434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1762 %
Double Excitation Contribution (+/-): 0.1286 % / 0.6952 %
||T1||/||T2|| : 10.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027707 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.035754 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.024430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4705 %
Double Excitation Contribution (+/-): 0.3168 % / 1.2128 %
||T1||/||T2|| : 8.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964522 |
| 3 1 | 2 2 | 7 | | -0.202915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039442 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.048858 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8350 %
Double Excitation Contribution (+/-): 0.1871 % / 0.9778 %
||T1||/||T2|| : 9.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.409450 |
| 3 1 | 2 3 | 12 | | 0.883024 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024146 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023839 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.049923 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026007 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.027183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021587
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5330243188 14.5043295322
2 0.5372387041 14.6190087884
3 0.8899912075 24.2178926911
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.391882193143317
@@ 4 2 -112.387667807892470
@@ 4 3 -112.034915304433454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4422 %
Double Excitation Contribution : 3.5578 %
||T1||/||T2|| : 5.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.678109 |
| 3 2 | 1 1 | 7 | | -0.678109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.056849 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056849 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.056849 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9598 %
Double Excitation Contribution : 6.0402 %
||T1||/||T2|| : 3.9441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.670989 |
| 3 2 | 1 1 | 7 | | 0.670989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.120861 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.071377 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.062477 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062477 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193866
Printed all double excitations greater than 0.049154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7051 %
Double Excitation Contribution : 97.2949 %
||T1||/||T2|| : 0.1667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.067831 |
| 3 2 | 1 1 | 7 | | 0.067831 |
| 4 1 | 1 2 | 3 | | -0.039940 |
| 4 1 | 1 3 | 5 | | 0.125851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.293838 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.293838 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.819712 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201537 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.032895
Printed all double excitations greater than 0.197276
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5003864392 13.6162076517
2 0.5241011052 14.2615165387
3 0.8514289204 23.1685594806
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.424520072701171
@@ 4 2 -112.400805406737135
@@ 4 3 -112.073477591540339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1139 %
Double Excitation Contribution (+/-): 0.1374 % / 0.7487 %
||T1||/||T2|| : 10.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683766 |
| 3 2 | 1 1 | 7 | | 0.683766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026735 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019954 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019954 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.1608 % / 1.4654 %
||T1||/||T2|| : 7.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.684654 |
| 3 2 | 1 1 | 7 | | -0.684654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.063159 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034070 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5035 %
Double Excitation Contribution (+/-): 6.6658 % / 89.8307 %
||T1||/||T2|| : 0.1905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.126743 |
| 3 2 | 1 1 | 7 | | -0.126743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.313480 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.232813 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.313483 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.759525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.037435
Printed all double excitations greater than 0.196465
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9249065119448971
Iter. 1: Coupled cluster CC3 energy : -112.9324083201766200
Iter. 2: Coupled cluster CC3 energy : -112.9322281792270104
Iter. 3: Coupled cluster CC3 energy : -112.9324723723598112
Iter. 4: Coupled cluster CC3 energy : -112.9325096248202982
Iter. 5: Coupled cluster CC3 energy : -112.9325067245817138
Iter. 6: Coupled cluster CC3 energy : -112.9325073584677455
Iter. 7: Coupled cluster CC3 energy : -112.9325073702599838
Iter. 8: Coupled cluster CC3 energy : -112.9325073738351932
CC3 energy converged to within 0.10D-07 is -112.932507373835
Final 2-norm of the CC vector function: 6.22458375D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9249065119
Total CC3 energy: -112.9325073738
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.699923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5351091556 14.5610608268
2 0.5777802142 15.7221993985
3 0.6953272799 18.9208177638
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.397398218254978
@@ 1 2 -112.354727159598596
@@ 1 3 -112.237180093979674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8549 %
Double Excitation Contribution : 5.1451 %
||T1||/||T2|| : 4.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674377 |
| 3 3 | 1 1 | 39 | | -0.674377 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073502 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073502 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074768 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.074768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8088 %
Double Excitation Contribution : 6.1912 %
||T1||/||T2|| : 3.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.948007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.122341 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.081224 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.073073 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.081224 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.073073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1891 %
Double Excitation Contribution : 6.8109 %
||T1||/||T2|| : 3.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.220122 |
| 1 1 | 2 3 | 24 | | 0.218717 |
| 2 2 | 1 1 | 34 | | 0.622825 |
| 3 3 | 1 1 | 39 | | 0.622825 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.074412 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.092443 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.074412 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.085119 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.057876 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085119 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.057876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.193069
Printed all double excitations greater than 0.052195
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= 0.695327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535114 14.561202
2 0.577790 15.722468
3 0.695322 18.920683
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.237185042527273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8549 %
Double Excitation Contribution : 5.1451 %
||T1||/||T2|| : 4.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674377 |
| 3 3 | 1 1 | 39 | | -0.674377 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073502 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073502 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.074768 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.074768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8088 %
Double Excitation Contribution : 6.1912 %
||T1||/||T2|| : 3.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.948004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.122340 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.081224 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.073073 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.081224 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.073073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1891 %
Double Excitation Contribution : 6.8109 %
||T1||/||T2|| : 3.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.220122 |
| 1 1 | 2 3 | 24 | | 0.218717 |
| 2 2 | 1 1 | 34 | | 0.622824 |
| 3 3 | 1 1 | 39 | | 0.622824 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.074412 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.092443 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.074412 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.085119 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.057876 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085119 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.057876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.193069
Printed all double excitations greater than 0.052195
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= 0.577790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535341 14.567358
2 0.578077 15.730282
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= 0.578077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535340 14.567350
2 0.578077 15.730267
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.354430696836602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8999 %
Double Excitation Contribution : 5.1001 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674535 |
| 3 3 | 1 1 | 39 | | -0.674535 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073198 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073198 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.073999 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.073999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8437 %
Double Excitation Contribution : 6.1563 %
||T1||/||T2|| : 3.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.948122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.122081 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.080928 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.072871 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.080928 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.072871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535416 14.569408
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.397091462618960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9145 %
Double Excitation Contribution : 5.0855 %
||T1||/||T2|| : 4.3201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.674586 |
| 3 3 | 1 1 | 39 | | -0.674586 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.073093 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073093 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.073747 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.073747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045102
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.552961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4636698709 12.6170990028
2 0.5009557679 13.6316998734
3 0.5489930699 14.9388613543
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.468837502965201
@@ 1 2 -112.431551605901362
@@ 1 3 -112.383514303910417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1480 %
Double Excitation Contribution (+/-): 0.3620 % / 0.4900 %
||T1||/||T2|| : 10.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678832 |
| 3 3 | 1 1 | 39 | | 0.678832 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.1494 % / 0.8568 %
||T1||/||T2|| : 9.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.683593 |
| 3 3 | 1 1 | 39 | | 0.683593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.2180 % / 1.3533 %
||T1||/||T2|| : 7.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045012 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040005 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036996 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040005 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036996 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.030760 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.030760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025071
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= 0.548993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463668 12.617040
2 0.500955 13.631673
3 0.548999 14.939017
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.383508600805413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1480 %
Double Excitation Contribution (+/-): 0.3620 % / 0.4900 %
||T1||/||T2|| : 10.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678832 |
| 3 3 | 1 1 | 39 | | 0.678832 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.1494 % / 0.8568 %
||T1||/||T2|| : 9.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.683593 |
| 3 3 | 1 1 | 39 | | 0.683593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4287 %
Double Excitation Contribution (+/-): 0.2180 % / 1.3533 %
||T1||/||T2|| : 7.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.045012 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040005 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036996 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040005 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036996 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.030760 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.030760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025071
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= 0.500955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463677 12.617282
2 0.500986 13.632530
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.431521106290376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1497 %
Double Excitation Contribution (+/-): 0.3608 % / 0.4895 %
||T1||/||T2|| : 10.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678836 |
| 3 3 | 1 1 | 39 | | 0.678836 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.1491 % / 0.8549 %
||T1||/||T2|| : 9.9296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.683605 |
| 3 3 | 1 1 | 39 | | 0.683605 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.052464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463684 12.617475
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.468823678889095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1513 %
Double Excitation Contribution (+/-): 0.3596 % / 0.4891 %
||T1||/||T2|| : 10.8085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.678837 |
| 3 3 | 1 1 | 39 | | 0.678837 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.040285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018425
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.767266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945396268 10.7359693698
2 0.6074993725 16.5308988316
3 0.7645124772 20.8034427495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.537967747076266
@@ 2 2 -112.325008001363685
@@ 2 3 -112.167994896666400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8921 %
Double Excitation Contribution : 6.1079 %
||T1||/||T2|| : 3.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.947108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063273 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121649 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073188 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.056419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193796
Printed all double excitations greater than 0.049428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8293 %
Double Excitation Contribution : 10.1707 %
||T1||/||T2|| : 2.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.922295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.114155 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.154465 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.126794 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.070581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5289 %
Double Excitation Contribution : 6.4711 %
||T1||/||T2|| : 3.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.519518 |
| 2 1 | 2 3 | 12 | | -0.805512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.053015 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.068508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193421
Printed all double excitations greater than 0.050877
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= 0.764512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394546 10.736145
2 0.607499 16.530889
3 0.764516 20.803548
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.167991024597342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8922 %
Double Excitation Contribution : 6.1078 %
||T1||/||T2|| : 3.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.947106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063272 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121647 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073187 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.056419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193796
Printed all double excitations greater than 0.049428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8292 %
Double Excitation Contribution : 10.1708 %
||T1||/||T2|| : 2.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.922293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.114154 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.154464 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.126797 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.070583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5289 %
Double Excitation Contribution : 6.4711 %
||T1||/||T2|| : 3.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.519518 |
| 2 1 | 2 3 | 12 | | -0.805512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.053015 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.068508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193421
Printed all double excitations greater than 0.050877
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= 0.607499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394921 10.746356
2 0.607609 16.533892
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= 0.607609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394921 10.746350
2 0.607609 16.533893
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.324897975902331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9350 %
Double Excitation Contribution : 6.0650 %
||T1||/||T2|| : 3.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.947228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050494 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063142 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058037 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.121100 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.072833 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0170 %
Double Excitation Contribution : 9.9830 %
||T1||/||T2|| : 3.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.923198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112267 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.152403 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.125661 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.069766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189755
Printed all double excitations greater than 0.063192
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395368 10.758500
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395367 10.758478
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 -112.537140553916601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9872 %
Double Excitation Contribution : 6.0128 %
||T1||/||T2|| : 3.9536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.947388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050011 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.062978 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.057957 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.120425 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.072425 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.055652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.734814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2991451346 8.1401531933
2 0.5582067617 15.1895786622
3 0.7313853339 19.9020073271
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.633362239193488
@@ 2 2 -112.374300612100640
@@ 2 3 -112.201122039903780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0465 %
Double Excitation Contribution (+/-): 0.1470 % / 0.8065 %
||T1||/||T2|| : 10.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019742 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040994 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9310 %
Double Excitation Contribution (+/-): 0.4335 % / 1.6355 %
||T1||/||T2|| : 6.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.961361 |
| 2 1 | 2 2 | 7 | | -0.203285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041751 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.061738 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.048899 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.029400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3603 %
Double Excitation Contribution (+/-): 0.2547 % / 1.3850 %
||T1||/||T2|| : 7.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.347770 |
| 2 1 | 2 3 | 12 | | 0.906316 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040453 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.060407 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.027044 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027293 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.034905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
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= 0.731385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299151 8.140325
2 0.558193 15.189213
3 0.731389 19.902115
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.201118096174397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0465 %
Double Excitation Contribution (+/-): 0.1470 % / 0.8065 %
||T1||/||T2|| : 10.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019742 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040994 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9310 %
Double Excitation Contribution (+/-): 0.4335 % / 1.6355 %
||T1||/||T2|| : 6.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.961361 |
| 2 1 | 2 2 | 7 | | -0.203285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.041751 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.061737 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.048899 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.029401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3603 %
Double Excitation Contribution (+/-): 0.2547 % / 1.3850 %
||T1||/||T2|| : 7.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.347770 |
| 2 1 | 2 3 | 12 | | 0.906316 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040453 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.060407 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.027044 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027293 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.034905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
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= 0.558193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299537 8.150815
2 0.558142 15.187816
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.374365385100646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.1462 % / 0.8013 %
||T1||/||T2|| : 10.2247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028994 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019650 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040779 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9727 %
Double Excitation Contribution (+/-): 0.4237 % / 1.6036 %
||T1||/||T2|| : 6.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.961600 |
| 2 1 | 2 2 | 7 | | -0.203206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.040939 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060761 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.048131 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.028990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028477
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300032 8.164281
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300031 8.164263
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.632476221465353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0605 %
Double Excitation Contribution (+/-): 0.1452 % / 0.7943 %
||T1||/||T2|| : 10.2681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.971229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028909 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.019536 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.040500 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.027964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.767266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945396268 10.7359693698
2 0.6074993725 16.5308988316
3 0.7645124772 20.8034427495
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.537967747076266
@@ 3 2 -112.325008001363685
@@ 3 3 -112.167994896666400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8921 %
Double Excitation Contribution : 6.1079 %
||T1||/||T2|| : 3.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.947108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063273 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073188 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121649 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.056419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193796
Printed all double excitations greater than 0.049428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8293 %
Double Excitation Contribution : 10.1707 %
||T1||/||T2|| : 2.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.922295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.154465 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.070581 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.114155 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.126794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5289 %
Double Excitation Contribution : 6.4711 %
||T1||/||T2|| : 3.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.519518 |
| 3 1 | 2 3 | 12 | | -0.805512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.053015 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.068508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193421
Printed all double excitations greater than 0.050877
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= 0.764512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394546 10.736145
2 0.607499 16.530889
3 0.764516 20.803548
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.167991024597328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8922 %
Double Excitation Contribution : 6.1078 %
||T1||/||T2|| : 3.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.947106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050944 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063272 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058104 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073187 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121647 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.056419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193796
Printed all double excitations greater than 0.049428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8292 %
Double Excitation Contribution : 10.1708 %
||T1||/||T2|| : 2.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.922293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.154464 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.070583 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.114154 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.126797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5289 %
Double Excitation Contribution : 6.4711 %
||T1||/||T2|| : 3.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.519518 |
| 3 1 | 2 3 | 12 | | -0.805512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.058556 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.159452 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.053015 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.068508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193421
Printed all double excitations greater than 0.050877
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= 0.607499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394921 10.746356
2 0.607609 16.533892
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= 0.607609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394921 10.746350
2 0.607609 16.533893
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.324897975902331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9350 %
Double Excitation Contribution : 6.0650 %
||T1||/||T2|| : 3.9355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.947228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050494 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.063142 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.058037 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.072833 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.121100 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0170 %
Double Excitation Contribution : 9.9830 %
||T1||/||T2|| : 3.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.923198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.152403 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.069766 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.112267 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.125661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189755
Printed all double excitations greater than 0.063192
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395368 10.758500
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395367 10.758478
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 -112.537140553916601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9872 %
Double Excitation Contribution : 6.0128 %
||T1||/||T2|| : 3.9536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.947388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050011 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.062978 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.057957 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.072425 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.120425 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.055652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049042
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.734814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2991451346 8.1401531933
2 0.5582067617 15.1895786622
3 0.7313853339 19.9020073271
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.633362239193488
@@ 3 2 -112.374300612100640
@@ 3 3 -112.201122039903780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0465 %
Double Excitation Contribution (+/-): 0.1470 % / 0.8065 %
||T1||/||T2|| : 10.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040994 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019742 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9310 %
Double Excitation Contribution (+/-): 0.4335 % / 1.6355 %
||T1||/||T2|| : 6.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.961361 |
| 3 1 | 2 2 | 7 | | -0.203285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048899 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.029400 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.061738 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3603 %
Double Excitation Contribution (+/-): 0.2547 % / 1.3850 %
||T1||/||T2|| : 7.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.347770 |
| 3 1 | 2 3 | 12 | | 0.906316 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.027044 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.040453 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.060407 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027293 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.034905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
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= 0.731385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299151 8.140325
2 0.558193 15.189213
3 0.731389 19.902115
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.201118096174383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0465 %
Double Excitation Contribution (+/-): 0.1470 % / 0.8065 %
||T1||/||T2|| : 10.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.029063 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040994 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019742 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.028378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9310 %
Double Excitation Contribution (+/-): 0.4335 % / 1.6355 %
||T1||/||T2|| : 6.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.961361 |
| 3 1 | 2 2 | 7 | | -0.203285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048899 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.029401 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.061737 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.041751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3603 %
Double Excitation Contribution (+/-): 0.2547 % / 1.3850 %
||T1||/||T2|| : 7.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.347770 |
| 3 1 | 2 3 | 12 | | 0.906316 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.027044 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.040453 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.060407 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027293 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.034905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
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= 0.558193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299537 8.150815
2 0.558142 15.187816
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.374365385100646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.1462 % / 0.8013 %
||T1||/||T2|| : 10.2247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028994 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040779 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019650 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9727 %
Double Excitation Contribution (+/-): 0.4237 % / 1.6036 %
||T1||/||T2|| : 6.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.961600 |
| 3 1 | 2 2 | 7 | | -0.203206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048131 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.028990 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060761 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.040939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028477
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300032 8.164281
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300031 8.164263
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.632476221465353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0605 %
Double Excitation Contribution (+/-): 0.1452 % / 0.7943 %
||T1||/||T2|| : 10.2681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.971229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.028909 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.040500 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.019536 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.027964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019386
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.889991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5320612878 14.4781241265
2 0.5346990027 14.5498999985
3 0.8091852407 22.0190504814
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.400446086002432
@@ 4 2 -112.397808371159229
@@ 4 3 -112.123322133147838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8433 %
Double Excitation Contribution : 4.1567 %
||T1||/||T2|| : 4.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.676166 |
| 3 2 | 1 1 | 7 | | -0.676166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064755 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064755 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064755 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195799
Printed all double excitations greater than 0.040776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5047 %
Double Excitation Contribution : 7.4953 %
||T1||/||T2|| : 3.5131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.665977 |
| 3 2 | 1 1 | 7 | | 0.665977 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.150516 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.078536 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067784 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.067784 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.078536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8756 %
Double Excitation Contribution : 97.1244 %
||T1||/||T2|| : 0.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.090262 |
| 3 2 | 1 1 | 7 | | 0.090262 |
| 4 1 | 1 2 | 3 | | -0.036539 |
| 4 1 | 1 3 | 5 | | 0.101356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.314348 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.314348 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.814681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.033915
Printed all double excitations greater than 0.197103
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= 0.809185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532147 14.480457
2 0.534881 14.554865
3 0.811403 22.079405
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= 0.811403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532145 14.480399
2 0.534877 14.554741
3 0.811344 22.077801
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 -112.121163101090431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8634 %
Double Excitation Contribution : 4.1366 %
||T1||/||T2|| : 4.8140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.676238 |
| 3 2 | 1 1 | 7 | | -0.676238 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064478 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064478 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064478 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5637 %
Double Excitation Contribution : 7.4363 %
||T1||/||T2|| : 3.5281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666186 |
| 3 2 | 1 1 | 7 | | 0.666186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.149317 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.078252 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067601 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.067601 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.078252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8416 %
Double Excitation Contribution : 97.1584 %
||T1||/||T2|| : 0.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.089062 |
| 3 2 | 1 1 | 7 | | 0.089062 |
| 4 1 | 1 2 | 3 | | -0.036720 |
| 4 1 | 1 3 | 5 | | 0.101860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.314679 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.314679 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.814198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.033714
Printed all double excitations greater than 0.197138
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= 0.534877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532421 14.487908
2 0.535416 14.569415
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= 0.535416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532420 14.487896
2 0.535415 14.569390
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 -112.397092110982882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9243 %
Double Excitation Contribution : 4.0757 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.676450 |
| 3 2 | 1 1 | 7 | | -0.676450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063654 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063654 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.063654 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7358 %
Double Excitation Contribution : 7.2642 %
||T1||/||T2|| : 3.5730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666799 |
| 3 2 | 1 1 | 7 | | 0.666799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.145774 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077448 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067074 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.067074 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.077448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192599
Printed all double excitations greater than 0.053904
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532423 14.487963
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.400084511694459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9243 %
Double Excitation Contribution : 4.0757 %
||T1||/||T2|| : 4.8514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.676450 |
| 3 2 | 1 1 | 7 | | -0.676450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063654 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063654 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.063654 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.851429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5007965434 13.6273671533
2 0.5215297924 14.1915475583
3 0.7682508801 20.9051698682
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.431710830441972
@@ 4 2 -112.410977581423239
@@ 4 3 -112.164256493729937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9782 %
Double Excitation Contribution (+/-): 0.1507 % / 0.8711 %
||T1||/||T2|| : 9.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683552 |
| 3 2 | 1 1 | 7 | | 0.683552 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030566 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022858 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022858 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.1816 % / 1.8956 %
||T1||/||T2|| : 6.8661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683314 |
| 3 2 | 1 1 | 7 | | -0.683314 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.080670 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.038102 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.038102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1420 %
Double Excitation Contribution (+/-): 7.5037 % / 86.3543 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.168374 |
| 3 2 | 1 1 | 7 | | -0.168374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.333036 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.248949 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.333037 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.732194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.049566
Printed all double excitations greater than 0.193761
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= 0.768251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500843 13.628621
2 0.521713 14.196546
3 0.770524 20.967035
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= 0.770524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500843 13.628640
2 0.521712 14.196499
3 0.770464 20.965392
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.162043370890117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9830 %
Double Excitation Contribution (+/-): 0.1502 % / 0.8668 %
||T1||/||T2|| : 9.8655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683570 |
| 3 2 | 1 1 | 7 | | 0.683570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030429 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022729 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022729 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9413 %
Double Excitation Contribution (+/-): 0.1809 % / 1.8778 %
||T1||/||T2|| : 6.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683375 |
| 3 2 | 1 1 | 7 | | -0.683375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.079981 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037932 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.037932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9834 %
Double Excitation Contribution (+/-): 7.5079 % / 86.5087 %
||T1||/||T2|| : 0.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.166187 |
| 3 2 | 1 1 | 7 | | -0.166187 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.333220 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.248990 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.333221 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.732564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.048922
Printed all double excitations greater than 0.193924
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= 0.521712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500971 13.632107
2 0.522198 14.209727
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= 0.522198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500971 13.632111
2 0.522198 14.209723
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 -112.410309629189641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9952 %
Double Excitation Contribution (+/-): 0.1492 % / 0.8556 %
||T1||/||T2|| : 9.9258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683605 |
| 3 2 | 1 1 | 7 | | 0.683605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030072 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022422 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022422 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9906 %
Double Excitation Contribution (+/-): 0.1793 % / 1.8300 %
||T1||/||T2|| : 6.9833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683532 |
| 3 2 | 1 1 | 7 | | -0.683532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.078073 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037512 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.037512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500984 13.632471
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.431523281369650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.1492 % / 0.8548 %
||T1||/||T2|| : 9.9299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.683607 |
| 3 2 | 1 1 | 7 | | 0.683607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030048 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022402 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022402 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6514517982
Total MP2 energy: -112.9129373304
Total CC2 energy: -112.9157913178
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5494330 | 14.95083 | 120586.611 | 97.77 |
| ^1A1 | 2 | 0.5856454 | 15.93622 | 128534.311 | 96.85 |
| ^1A1 | 3 | 0.6992678 | 19.02805 | 153471.545 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4697908 | 12.78366 | 103107.155 | 99.40 |
| ^3A1 | 2 | 0.5064515 | 13.78125 | 111153.265 | 99.33 |
| ^3A1 | 3 | 0.5559562 | 15.12834 | 122018.285 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4020516 | 10.94038 | 88240.129 | 96.98 |
| ^1B1 | 2 | 0.6106498 | 16.61663 | 134022.147 | 95.01 |
| ^1B1 | 3 | 0.7746761 | 21.08001 | 170021.748 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3016728 | 8.20893 | 66209.520 | 99.46 |
| ^3B1 | 2 | 0.5565927 | 15.14566 | 122157.968 | 98.61 |
| ^3B1 | 3 | 0.7401566 | 20.14068 | 162445.590 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4020516 | 10.94038 | 88240.129 | 96.98 |
| ^1B2 | 2 | 0.6106498 | 16.61663 | 134022.147 | 95.01 |
| ^1B2 | 3 | 0.7746761 | 21.08001 | 170021.748 | 97.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3016728 | 8.20893 | 66209.520 | 99.46 |
| ^3B2 | 2 | 0.5565927 | 15.14566 | 122157.968 | 98.61 |
| ^3B2 | 3 | 0.7401566 | 20.14068 | 162445.590 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5386350 | 14.65700 | 118216.715 | 97.58 |
| ^1A2 | 2 | 0.5494329 | 14.95083 | 120586.585 | 97.07 |
| ^1A2 | 3 | 0.9701064 | 26.39794 | 212913.751 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5064511 | 13.78123 | 111153.159 | 99.33 |
| ^3A2 | 2 | 0.5363549 | 14.59496 | 117716.291 | 99.14 |
| ^3A2 | 3 | 0.9581956 | 26.07383 | 210299.625 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3663582869
2 ^1A1 -112.3301458982
3 ^1A1 -112.2165234989
1 ^3A1 -112.4460005485
2 ^3A1 -112.4093397730
3 ^3A1 -112.3598350989
1 ^1B1 -112.5137397019
2 ^1B1 -112.3051414778
3 ^1B1 -112.1411152259
1 ^3B1 -112.6141185466
2 ^3B1 -112.3591986567
3 ^3B1 -112.1756347425
1 ^1B2 -112.5137397019
2 ^1B2 -112.3051414778
3 ^1B2 -112.1411152259
1 ^3B2 -112.6141185466
2 ^3B2 -112.3591986567
3 ^3B2 -112.1756347425
1 ^1A2 -112.3771563257
2 ^1A2 -112.3663584023
3 ^1A2 -111.9456848811
1 ^3A2 -112.4093402577
2 ^3A2 -112.3794364267
3 ^3A2 -111.9575957127
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9157913178
Total CCSD energy: -112.9249065119
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5372391 | 14.61902 | 117910.358 | 95.68 |
| ^1A1 | 2 | 0.5818048 | 15.83171 | 127691.388 | 94.67 |
| ^1A1 | 3 | 0.6999227 | 19.04587 | 153615.276 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4621711 | 12.57632 | 101434.839 | 99.24 |
| ^3A1 | 2 | 0.5003886 | 13.61627 | 109822.593 | 99.11 |
| ^3A1 | 3 | 0.5529615 | 15.04685 | 121361.015 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3978135 | 10.82505 | 87309.961 | 94.80 |
| ^1B1 | 2 | 0.6093573 | 16.58146 | 133738.468 | 92.68 |
| ^1B1 | 3 | 0.7672662 | 20.87838 | 168395.472 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3017576 | 8.21124 | 66228.140 | 99.18 |
| ^3B1 | 2 | 0.5572561 | 15.16371 | 122303.572 | 98.47 |
| ^3B1 | 3 | 0.7348139 | 19.99530 | 161273.016 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3978135 | 10.82505 | 87309.961 | 94.80 |
| ^1B2 | 2 | 0.6093573 | 16.58146 | 133738.468 | 92.68 |
| ^1B2 | 3 | 0.7672662 | 20.87838 | 168395.472 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3017576 | 8.21124 | 66228.140 | 99.18 |
| ^3B2 | 2 | 0.5572561 | 15.16371 | 122303.572 | 98.47 |
| ^3B2 | 3 | 0.7348139 | 19.99530 | 161273.016 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5330243 | 14.50433 | 116985.315 | 96.44 |
| ^1A2 | 2 | 0.5372387 | 14.61901 | 117910.265 | 93.96 |
| ^1A2 | 3 | 0.8899912 | 24.21789 | 195330.490 | 2.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5003864 | 13.61621 | 109822.128 | 99.11 |
| ^3A2 | 2 | 0.5241011 | 14.26152 | 115026.896 | 98.37 |
| ^3A2 | 3 | 0.8514289 | 23.16856 | 186867.047 | 3.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3876673878
2 ^1A1 -112.3431017341
3 ^1A1 -112.2249838102
1 ^3A1 -112.4627353765
2 ^3A1 -112.4245179556
3 ^3A1 -112.3719450367
1 ^1B1 -112.5270930545
2 ^1B1 -112.3155492085
3 ^1B1 -112.1576402775
1 ^3B1 -112.6231489023
2 ^3B1 -112.3676504323
3 ^3B1 -112.1900925760
1 ^1B2 -112.5270930545
2 ^1B2 -112.3155492085
3 ^1B2 -112.1576402775
1 ^3B2 -112.6231489023
2 ^3B2 -112.3676504323
3 ^3B2 -112.1900925760
1 ^1A2 -112.3918821931
2 ^1A2 -112.3876678079
3 ^1A2 -112.0349153044
1 ^3A2 -112.4245200727
2 ^3A2 -112.4008054067
3 ^3A2 -112.0734775915
Total SCF energy: -112.6514517982
Total RSTAR energy: -112.9249065119
Total CC3 energy: -112.9325073738
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5354159 | 14.56941 | 117510.209 | 94.91 |
| ^1A1 | 2 | 0.5780767 | 15.73027 | 126873.164 | 93.84 |
| ^1A1 | 3 | 0.6953223 | 18.92068 | 152605.611 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4636837 | 12.61748 | 101766.807 | 99.15 |
| ^3A1 | 2 | 0.5009863 | 13.63253 | 109953.775 | 99.00 |
| ^3A1 | 3 | 0.5489988 | 14.93902 | 120491.302 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3953668 | 10.75848 | 86772.986 | 93.99 |
| ^1B1 | 2 | 0.6076094 | 16.53389 | 133354.847 | 90.02 |
| ^1B1 | 3 | 0.7645163 | 20.80355 | 167791.942 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3000312 | 8.16426 | 65849.226 | 99.06 |
| ^3B1 | 2 | 0.5581420 | 15.18782 | 122498.006 | 97.97 |
| ^3B1 | 3 | 0.7313893 | 19.90211 | 160521.391 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3953668 | 10.75848 | 86772.986 | 93.99 |
| ^1B2 | 2 | 0.6076094 | 16.53389 | 133354.847 | 90.02 |
| ^1B2 | 3 | 0.7645163 | 20.80355 | 167791.942 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3000312 | 8.16426 | 65849.226 | 99.06 |
| ^3B2 | 2 | 0.5581420 | 15.18782 | 122498.006 | 97.97 |
| ^3B2 | 3 | 0.7313893 | 19.90211 | 160521.391 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5324229 | 14.48796 | 116853.310 | 95.92 |
| ^1A2 | 2 | 0.5354153 | 14.56939 | 117510.066 | 92.74 |
| ^1A2 | 3 | 0.8113443 | 22.07780 | 178069.484 | 2.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5009841 | 13.63247 | 109953.298 | 99.00 |
| ^3A2 | 2 | 0.5221977 | 14.20972 | 114609.156 | 97.99 |
| ^3A2 | 3 | 0.7704640 | 20.96539 | 169097.301 | 5.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.3970914626
2 ^1A1 -112.3544306968
3 ^1A1 -112.2371850425
1 ^3A1 -112.4688236789
2 ^3A1 -112.4315211063
3 ^3A1 -112.3835086008
1 ^1B1 -112.5371405539
2 ^1B1 -112.3248979759
3 ^1B1 -112.1679910246
1 ^3B1 -112.6324762215
2 ^3B1 -112.3743653851
3 ^3B1 -112.2011180962
1 ^1B2 -112.5371405539
2 ^1B2 -112.3248979759
3 ^1B2 -112.1679910246
1 ^3B2 -112.6324762215
2 ^3B2 -112.3743653851
3 ^3B2 -112.2011180962
1 ^1A2 -112.4000845117
2 ^1A2 -112.3970921110
3 ^1A2 -112.1211631011
1 ^3A2 -112.4315232814
2 ^3A2 -112.4103096292
3 ^3A2 -112.1620433709
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 746.669 109.461
Date and time (Linux) : Wed Oct 9 14:41:15 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 minutes 27 seconds
Total wall time used in DALTON: 1 minute 50 seconds
Date and time (Linux) : Wed Oct 9 14:41:15 2019
Host name : nazare064.cluster
Reference in New Issue View Git Blame Copy Permalink