7992 lines
322 KiB
Plaintext
7992 lines
322 KiB
Plaintext
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
*************** 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 17:21:50 2019
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
* Work memory size : 6400000000 = 47.684 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/LIH/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
|
|||
|
1 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=3.0 Atoms=1
|
|||
|
Li 0.0000000 0.0000000000 0.000
|
|||
|
Charge=1.0 Atoms=1
|
|||
|
H 0.00000000 0.0000000000 3.100
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: 3.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 3 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
|||
|
|
|||
|
Atomic type no. 2
|
|||
|
--------------------
|
|||
|
Nuclear charge: 1.00000
|
|||
|
Number of symmetry independent centers: 1
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 1 :
|
|||
|
"/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
|
|||
|
----------------------------
|
|||
|
3 : 0.00000000 0.00000000 -0.38937234 Isotope 1
|
|||
|
1 : 0.00000000 0.00000000 2.71062766 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
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
H 1.007825
|
|||
|
|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
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
|
|||
|
----------------------------------------------------------------------
|
|||
|
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 34 20
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.640449 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.640449
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.371477 0.000000 1.000000 0.000000
|
|||
|
IC 2.371477 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 213107.26 MHz ( 7.108493 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 0.967741935484 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
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 1.54251062 3.92067068 13.07794967
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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: 4 1 1 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
|
|||
|
-2.482649 -0.579802 -0.170265 -0.071283
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:50 2019
|
|||
|
Host name : nazare066.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 4
|
|||
|
@ 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 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 -7.93786239266 5.79D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.967257
|
|||
|
@ MULPOP Li 0.63; H -0.63;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.97987002228 1.50D-01 -4.20D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.996096
|
|||
|
@ MULPOP Li 0.33; H -0.33;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98346829869 2.54D-02 -3.60D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002316
|
|||
|
@ MULPOP Li 0.18; H -0.18;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98365900635 3.55D-03 -1.91D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002898
|
|||
|
@ MULPOP Li 0.14; H -0.14;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98366506687 9.48D-04 -6.06D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002842
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98366571193 2.00D-04 -6.45D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002826
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98366573611 1.27D-05 -2.42D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002820
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98366573616 1.54D-06 -5.55D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002820
|
|||
|
@ MULPOP Li 0.13; H -0.13;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98366573616 2.96D-07 -9.52D-13 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.983665736163 2.96D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.45367902 -0.29788712 0.00089594 0.10080494 0.14983161
|
|||
|
0.28120685 0.36587018 0.56954742 0.73054970 0.92156364
|
|||
|
2.01040644
|
|||
|
|
|||
|
2 B1 0.04236728 0.17766697 0.36306421 1.77915440
|
|||
|
|
|||
|
3 B2 0.04236728 0.17766697 0.36306421 1.77915440
|
|||
|
|
|||
|
4 A2 0.36587018
|
|||
|
|
|||
|
E(LUMO) : 0.00089594 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.29788712 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.29878306 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.017 0.004
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.983665736163
|
|||
|
@ Nuclear repulsion: 0.967741935484
|
|||
|
@ Electronic energy: -8.951407671647
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000295646
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:50 2019
|
|||
|
Host name : nazare066.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 Li :s 0.9991 -0.0249 0.1290 -0.0135 -0.4131 -0.2841 -0.0000
|
|||
|
2 Li :s -0.0003 0.2987 0.0672 0.0384 -1.3431 -0.8565 -0.0000
|
|||
|
3 Li :s -0.0041 0.1166 -0.8116 0.6802 1.6572 0.4387 -0.0000
|
|||
|
4 Li :pz -0.0134 0.2675 0.2069 -0.3448 0.7415 -0.8421 -0.0000
|
|||
|
5 Li :pz 0.0027 0.0127 0.4906 1.1206 -0.2790 0.2702 0.0000
|
|||
|
6 Li :dxx -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 -0.5000
|
|||
|
7 Li :dyy -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 0.5000
|
|||
|
8 Li :dzz -0.0043 0.0272 -0.0249 0.0328 -0.0770 0.3054 0.0000
|
|||
|
9 H :s 0.0056 0.6648 0.1176 -0.1645 0.0329 0.1700 -0.0000
|
|||
|
10 H :s 0.0093 -0.0735 0.0314 -0.5136 -0.3176 0.4710 0.0000
|
|||
|
11 H :pz -0.0015 -0.0120 -0.0001 0.0066 0.0083 0.0115 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -0.8577 0.7240 -0.0226 0.7173
|
|||
|
2 Li :s -2.1504 3.3859 -0.4766 2.0543
|
|||
|
3 Li :s -0.1137 0.4340 0.2316 0.0083
|
|||
|
4 Li :pz -2.2053 -0.3796 -0.2142 1.3197
|
|||
|
5 Li :pz -0.0456 0.0318 0.2855 -0.1070
|
|||
|
6 Li :dxx 0.4793 -0.9846 0.2353 -0.4130
|
|||
|
7 Li :dyy 0.4793 -0.9846 0.2353 -0.4130
|
|||
|
8 Li :dzz -0.8600 -1.2228 -0.0993 0.1509
|
|||
|
9 H :s -0.1389 0.3102 2.4229 0.1009
|
|||
|
10 H :s 3.5787 0.2171 -2.4254 -1.8760
|
|||
|
11 H :pz -0.0166 -0.0315 -0.0288 1.1761
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0847 -1.2689 0.1568 -0.1876
|
|||
|
2 Li :px 0.9429 0.8684 -0.0554 0.0495
|
|||
|
3 Li :dxz -0.0533 0.1217 0.9920 -0.2941
|
|||
|
4 H :px 0.0073 -0.0105 -0.0013 1.0537
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0847 -1.2689 0.1568 -0.1876
|
|||
|
2 Li :py 0.9429 0.8684 -0.0554 0.0495
|
|||
|
3 Li :dyz -0.0533 0.1217 0.9920 -0.2941
|
|||
|
4 H :py 0.0073 -0.0105 -0.0013 1.0537
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.04 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:50 2019
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4537
|
|||
|
In total frozen-core per symmetry-class: 1 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 : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0063540783230049
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0063519133048100
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0064871416132579
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0065040149063389
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0065008600550485
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0065010870014302
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0065010988000420
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0065011007319509
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.006501100732
|
|||
|
Final 2-norm of the CC vector function: 2.99156763D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
|
|||
|
Total MP2 energy: -8.0063540783
|
|||
|
|
|||
|
Total CC2 energy: -8.0065011007
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1357697687 3.6944833412
|
|||
|
2 0.2469922413 6.7210007756
|
|||
|
3 0.2801692614 7.6237934151
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.870731331994817
|
|||
|
@@ 1 2 -7.759508859407835
|
|||
|
@@ 1 3 -7.726331839355463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8494 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8055
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.942327 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.228231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102872 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128189 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078936 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195805
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7210 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.966823 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053095 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118725 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.041511 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049673 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.055407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.244851 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.933817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114542 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.122772 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083207 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042236
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1149195517 3.1271200756
|
|||
|
2 0.2122797784 5.7764266095
|
|||
|
3 0.2804999393 7.6327916189
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.891581548991646
|
|||
|
@@ 1 2 -7.794221322352756
|
|||
|
@@ 1 3 -7.726001161441683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.898296 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.340364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042354 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037533 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3835 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6971
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.317653 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.889674 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.258194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.058949 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.020308 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021433 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.255871 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.942825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038676 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041711 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.058313 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042636 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020267
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1728541008 4.7035993504
|
|||
|
2 0.2781192571 7.5680099607
|
|||
|
3 0.4446565619 12.0997205470
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.833646999883797
|
|||
|
@@ 2 2 -7.728381843646234
|
|||
|
@@ 2 3 -7.561844538842870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.914670 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.334523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105181 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127800 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087818 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068075 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195104
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6913 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.338420 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.916161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065952 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.092958 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.102092 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.098928 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2684
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.979970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055958 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.047426 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.066590 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.087007 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.084722 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037296
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1567759280 4.2660900111
|
|||
|
2 0.2693319678 7.3288956549
|
|||
|
3 0.3994320460 10.8690988686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.849725172754767
|
|||
|
@@ 2 2 -7.737169132967896
|
|||
|
@@ 2 3 -7.607069054765510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879717 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.430381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033468 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048077 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031032 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3289 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.452801 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.868284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027252 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038281 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021540 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019193 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.035816 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.046597 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031955 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2879
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.235629 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021862 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019297 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.037231 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041644 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031351 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199341
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016223
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1728541008 4.7035993504
|
|||
|
2 0.2781192571 7.5680099607
|
|||
|
3 0.4446565619 12.0997205470
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.833646999883798
|
|||
|
@@ 3 2 -7.728381843646236
|
|||
|
@@ 3 3 -7.561844538842868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.914670 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.334523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105181 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.127800 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087818 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068075 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195104
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6913 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.338420 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.916161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065952 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.092958 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.102092 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.098928 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2684
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.979970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055958 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.047426 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.066590 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.087007 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.084722 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037296
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1567759280 4.2660900111
|
|||
|
2 0.2693319678 7.3288956549
|
|||
|
3 0.3994320460 10.8690988686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.849725172754767
|
|||
|
@@ 3 2 -7.737169132967897
|
|||
|
@@ 3 3 -7.607069054765509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3763 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879717 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.430381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033468 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048077 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031032 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015794
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3289 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.452801 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.868284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027252 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038281 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021540 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019193 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.035816 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.046597 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031955 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2879
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.235629 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021862 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019297 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.037231 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041644 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031351 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199341
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016223
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4317905452 11.7496184228
|
|||
|
2 0.6812879250 18.5387874842
|
|||
|
3 0.8158085091 22.1992787821
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.574710555563623
|
|||
|
@@ 4 2 -7.325213175753598
|
|||
|
@@ 4 3 -7.190692591659915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9405 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3319
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.974374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057463 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045291 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.045291 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051639 |
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.096635 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.108595 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.105308 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9983
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2812 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.053031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707087 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4313085806 11.7365034997
|
|||
|
2 0.6805087936 18.5175862413
|
|||
|
3 0.8158086968 22.1992838916
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.575192520134471
|
|||
|
@@ 4 2 -7.325992307117809
|
|||
|
@@ 4 3 -7.190692403890949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.996554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.038884 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.049014 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.040087 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.001390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0065011007319509
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0121552389664856
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0145362874937671
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0147009575494828
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0147924799379791
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0147818802137092
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0147817254464364
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0147846278155317
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0147852786891480
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0147852172886331
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0147851973105322
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0147852029381017
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.014785202938
|
|||
|
Final 2-norm of the CC vector function: 4.64778971D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
|
|||
|
Total RSTAR energy: -8.0065011007
|
|||
|
|
|||
|
Total CCSD energy: -8.0147852029
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
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 0.1261428803 3.4325223820
|
|||
|
2 0.2375475854 6.4639986134
|
|||
|
3 0.2729315503 7.4268452777
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888642322608286
|
|||
|
@@ 1 2 -7.777237617576786
|
|||
|
@@ 1 3 -7.741853652657931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910660 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.227488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.937744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.253652 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.904752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060223
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
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 0.1119356286 3.0459233976
|
|||
|
2 0.2094703022 5.6999768744
|
|||
|
3 0.2725820032 7.4173336188
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.902849574302640
|
|||
|
@@ 1 2 -7.805314900713060
|
|||
|
@@ 1 3 -7.742203199702486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906484 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.309691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.257990 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.905006 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.255441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.264883 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.932032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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 0.1632118409 4.4412201106
|
|||
|
2 0.2688982849 7.3170945430
|
|||
|
3 0.4339107744 11.8073127954
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.851573362028804
|
|||
|
@@ 2 2 -7.745886918068154
|
|||
|
@@ 2 3 -7.580874428523812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.947674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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 0.1504567188 4.0941355816
|
|||
|
2 0.2620011144 7.1294129872
|
|||
|
3 0.3927025626 10.6859803107
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.864328484163256
|
|||
|
@@ 2 2 -7.752784088543109
|
|||
|
@@ 2 3 -7.622082640354757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.205703 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028271
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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 0.1632118409 4.4412201106
|
|||
|
2 0.2688982849 7.3170945430
|
|||
|
3 0.4339107744 11.8073127954
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.851573362028803
|
|||
|
@@ 3 2 -7.745886918068154
|
|||
|
@@ 3 3 -7.580874428523812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.947674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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 0.1504567188 4.0941355816
|
|||
|
2 0.2620011144 7.1294129872
|
|||
|
3 0.3927025626 10.6859803107
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.864328484163256
|
|||
|
@@ 3 2 -7.752784088543109
|
|||
|
@@ 3 3 -7.622082640354757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.205703 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028271
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
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 0.4199370487 11.4270683759
|
|||
|
2 0.5797299991 15.7752557426
|
|||
|
3 0.6733398059 18.3225081620
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.594848154247311
|
|||
|
@@ 4 2 -7.435055203871659
|
|||
|
@@ 4 3 -7.341445397046392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.943331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.943331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.076573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630448 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
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 0.4205198488 11.4429271739
|
|||
|
2 0.5661279666 15.4051256106
|
|||
|
3 0.6782544850 18.4562433827
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.594265354128390
|
|||
|
@@ 4 2 -7.448657236357739
|
|||
|
@@ 4 3 -7.336530717964607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.618039 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9487
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1437 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.037905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.037905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199856
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0147852029381017
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0147852092310643
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.014785209231
|
|||
|
Final 2-norm of the CC vector function: 1.47777563D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
|
|||
|
Total RSTAR energy: -8.0147852029
|
|||
|
|
|||
|
Total CC3 energy: -8.0147852092
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
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= 0.272932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1261428965 3.4325228227
|
|||
|
2 0.2375475902 6.4639987463
|
|||
|
3 0.2729315582 7.4268454944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888642312706861
|
|||
|
@@ 1 2 -7.777237618985834
|
|||
|
@@ 1 3 -7.741853650986831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910660 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.227488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.937744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.253652 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.904752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060223
|
|||
|
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= 0.272932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.126143 3.432523
|
|||
|
2 0.237548 6.463999
|
|||
|
3 0.272932 7.426845
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.741853650986831
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910660 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.227488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.937744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.253652 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.904752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.132278 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.169058 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.140531 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060223
|
|||
|
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= 0.237548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.126143 3.432523
|
|||
|
2 0.237548 6.463999
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.777237618985834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910660 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.227488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.937744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.096760 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.174695 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105885 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054225
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.126143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.126143 3.432523
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.888642312706861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910660 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.227488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.127498 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.188828 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.143974 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062356
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
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= 0.272582
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1119356319 3.0459234874
|
|||
|
2 0.2094703159 5.6999772471
|
|||
|
3 0.2725820142 7.4173339180
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.902849577293463
|
|||
|
@@ 1 2 -7.805314893309848
|
|||
|
@@ 1 3 -7.742203195000272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906484 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.309691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.257990 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.905006 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.255441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.264883 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.932032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031099
|
|||
|
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= 0.272582
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111936 3.045923
|
|||
|
2 0.209470 5.699977
|
|||
|
3 0.272582 7.417334
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.742203195000272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906484 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.309691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.257990 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.905006 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.255441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.264883 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.932032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041336 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.062306 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.086390 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.071671 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031099
|
|||
|
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= 0.209470
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111936 3.045923
|
|||
|
2 0.209470 5.699977
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.805314893309848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906484 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.309691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.257990 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.905006 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.255441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.083747 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028829 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024882 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043040 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024536
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.111936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111936 3.045923
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.902849577293463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906484 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.309691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062448 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.059348 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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= 0.433911
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1632118490 4.4412203297
|
|||
|
2 0.2688982930 7.3170947643
|
|||
|
3 0.4339107824 11.8073130132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.851573360270010
|
|||
|
@@ 2 2 -7.745886916227198
|
|||
|
@@ 2 3 -7.580874426815162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.947674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
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= 0.433911
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163212 4.441220
|
|||
|
2 0.268898 7.317095
|
|||
|
3 0.433911 11.807313
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.580874426815162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.947674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
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= 0.268898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163212 4.441220
|
|||
|
2 0.268898 7.317095
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.745886916227198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.163212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163212 4.441220
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.851573360270010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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= 0.392703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1504567286 4.0941358500
|
|||
|
2 0.2620011247 7.1294132683
|
|||
|
3 0.3927025737 10.6859806145
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.864328480590007
|
|||
|
@@ 2 2 -7.752784084508965
|
|||
|
@@ 2 3 -7.622082635484478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.205703 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028271
|
|||
|
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= 0.392703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150457 4.094136
|
|||
|
2 0.262001 7.129413
|
|||
|
3 0.392703 10.685981
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.622082635484478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.205703 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.964967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028271
|
|||
|
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= 0.262001
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150457 4.094136
|
|||
|
2 0.262001 7.129413
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.752784084508965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150457
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150457 4.094136
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.864328480590007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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= 0.433911
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1632118490 4.4412203297
|
|||
|
2 0.2688982930 7.3170947643
|
|||
|
3 0.4339107824 11.8073130132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.851573360270010
|
|||
|
@@ 3 2 -7.745886916227199
|
|||
|
@@ 3 3 -7.580874426815162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.947674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
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= 0.433911
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163212 4.441220
|
|||
|
2 0.268898 7.317095
|
|||
|
3 0.433911 11.807313
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.580874426815162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.947674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.119427 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.165546 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.160635 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061139
|
|||
|
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= 0.268898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163212 4.441220
|
|||
|
2 0.268898 7.317095
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.745886916227199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.3958 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.6042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.359189 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.878332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076825 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.130238 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.155639 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.154549 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061981
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.163212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163212 4.441220
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.851573360270010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879898 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.345933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.129691 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.172399 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.137271 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129906 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067163 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.074808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063939
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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= 0.392703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1504567286 4.0941358500
|
|||
|
2 0.2620011247 7.1294132683
|
|||
|
3 0.3927025737 10.6859806145
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.864328480590007
|
|||
|
@@ 3 2 -7.752784084508966
|
|||
|
@@ 3 3 -7.622082635484478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.205703 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028271
|
|||
|
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= 0.392703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150457 4.094136
|
|||
|
2 0.262001 7.129413
|
|||
|
3 0.392703 10.685981
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.622082635484478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.205703 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.964967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031263 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030040 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.065037 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.074769 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.058304 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028271
|
|||
|
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= 0.262001
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150457 4.094136
|
|||
|
2 0.262001 7.129413
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.752784084508966
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7655 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.2345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.448011 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.865743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031752 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046256 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031953 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035300 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.057610 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.076665 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.061410 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029897
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150457
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150457 4.094136
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.864328480590007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.875448 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.428809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.055310 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.076157 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.058694 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.059584 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030517 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198057
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
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= 0.673340
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4199370566 11.4270685899
|
|||
|
2 0.5797300056 15.7752559197
|
|||
|
3 0.6733398122 18.3225083332
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.594848152677397
|
|||
|
@@ 4 2 -7.435055203657718
|
|||
|
@@ 4 3 -7.341445397046399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.943331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.943331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.076573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015315
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630448 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.673340
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419937 11.427069
|
|||
|
2 0.579730 15.775256
|
|||
|
3 0.673340 18.322508
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.341445397046399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.943331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.943331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.076573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015315
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630448 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.303393 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630452 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.303388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.579730
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419937 11.427069
|
|||
|
2 0.579730 15.775256
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.435055203657718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.943331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.943331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.076573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.618388 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.417387 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.265155 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.417387 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.265155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199413
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419937
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419937 11.427069
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.594848152677396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9874 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8426
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.943331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.128766 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.167609 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.147391 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.943331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
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= 0.678254
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4205198598 11.4429274728
|
|||
|
2 0.5661279729 15.4051257819
|
|||
|
3 0.6782544913 18.4562435542
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.594265349435142
|
|||
|
@@ 4 2 -7.448657236357747
|
|||
|
@@ 4 3 -7.336530717956475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.618039 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9487
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1437 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.037905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199856
|
|||
|
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= 0.678254
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420520 11.442927
|
|||
|
2 0.566128 15.405126
|
|||
|
3 0.678254 18.456244
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.336530717956476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.618039 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9487
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1437 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.037905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628665 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.300534 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628677 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.300521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199856
|
|||
|
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= 0.566128
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420520 11.442927
|
|||
|
2 0.566128 15.405126
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.448657236357747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.618039 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.423417 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.282432 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.423412 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.282440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9487
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.420520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.420520 11.442927
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.594265349435142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.068426 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.088402 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.076693 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030746
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
Total MP2 energy: -8.0063540783
|
|||
|
Total CC2 energy: -8.0065011007
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1357698 | 3.69448 | 29798.020 | 95.85 |
|
|||
|
| ^1A1 | 2 | 0.2469922 | 6.72100 | 54208.531 | 97.27 |
|
|||
|
| ^1A1 | 3 | 0.2801693 | 7.62379 | 61490.045 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1149196 | 3.12712 | 25221.926 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2122798 | 5.77643 | 46590.026 | 99.38 |
|
|||
|
| ^3A1 | 3 | 0.2804999 | 7.63279 | 61562.620 | 98.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1728541 | 4.70360 | 37937.090 | 95.16 |
|
|||
|
| ^1B1 | 2 | 0.2781193 | 7.56801 | 61040.121 | 95.69 |
|
|||
|
| ^1B1 | 3 | 0.4446566 | 12.09972 | 97590.834 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1567759 | 4.26609 | 34408.339 | 99.38 |
|
|||
|
| ^3B1 | 2 | 0.2693320 | 7.32890 | 59111.534 | 99.13 |
|
|||
|
| ^3B1 | 3 | 0.3994320 | 10.86910 | 87665.200 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1728541 | 4.70360 | 37937.090 | 95.16 |
|
|||
|
| ^1B2 | 2 | 0.2781193 | 7.56801 | 61040.121 | 95.69 |
|
|||
|
| ^1B2 | 3 | 0.4446566 | 12.09972 | 97590.834 | 96.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1567759 | 4.26609 | 34408.339 | 99.38 |
|
|||
|
| ^3B2 | 2 | 0.2693320 | 7.32890 | 59111.534 | 99.13 |
|
|||
|
| ^3B2 | 3 | 0.3994320 | 10.86910 | 87665.200 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4317905 | 11.74962 | 94767.070 | 94.94 |
|
|||
|
| ^1A2 | 2 | 0.6812879 | 18.53879 | 149525.415 | 0.28 |
|
|||
|
| ^1A2 | 3 | 0.8158085 | 22.19928 | 179049.270 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4313086 | 11.73650 | 94661.291 | 99.31 |
|
|||
|
| ^3A2 | 2 | 0.6805088 | 18.51759 | 149354.415 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8158087 | 22.19928 | 179049.311 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8707313320
|
|||
|
2 ^1A1 -7.7595088594
|
|||
|
3 ^1A1 -7.7263318394
|
|||
|
1 ^3A1 -7.8915815490
|
|||
|
2 ^3A1 -7.7942213224
|
|||
|
3 ^3A1 -7.7260011614
|
|||
|
1 ^1B1 -7.8336469999
|
|||
|
2 ^1B1 -7.7283818436
|
|||
|
3 ^1B1 -7.5618445388
|
|||
|
1 ^3B1 -7.8497251728
|
|||
|
2 ^3B1 -7.7371691330
|
|||
|
3 ^3B1 -7.6070690548
|
|||
|
1 ^1B2 -7.8336469999
|
|||
|
2 ^1B2 -7.7283818436
|
|||
|
3 ^1B2 -7.5618445388
|
|||
|
1 ^3B2 -7.8497251728
|
|||
|
2 ^3B2 -7.7371691330
|
|||
|
3 ^3B2 -7.6070690548
|
|||
|
1 ^1A2 -7.5747105556
|
|||
|
2 ^1A2 -7.3252131758
|
|||
|
3 ^1A2 -7.1906925917
|
|||
|
1 ^3A2 -7.5751925201
|
|||
|
2 ^3A2 -7.3259923071
|
|||
|
3 ^3A2 -7.1906924039
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
Total RSTAR energy: -8.0065011007
|
|||
|
Total CCSD energy: -8.0147852029
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1261429 | 3.43252 | 27685.162 | 90.28 |
|
|||
|
| ^1A1 | 2 | 0.2375476 | 6.46400 | 52135.668 | 92.65 |
|
|||
|
| ^1A1 | 3 | 0.2729316 | 7.42685 | 59901.551 | 90.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1119356 | 3.04592 | 24567.031 | 98.70 |
|
|||
|
| ^3A1 | 2 | 0.2094703 | 5.69998 | 45973.417 | 98.49 |
|
|||
|
| ^3A1 | 3 | 0.2725820 | 7.41733 | 59824.834 | 97.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1632118 | 4.44122 | 35820.858 | 89.78 |
|
|||
|
| ^1B1 | 2 | 0.2688983 | 7.31709 | 59016.351 | 90.40 |
|
|||
|
| ^1B1 | 3 | 0.4339108 | 11.80731 | 95232.406 | 90.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1504567 | 4.09414 | 33021.433 | 98.07 |
|
|||
|
| ^3B1 | 2 | 0.2620011 | 7.12941 | 57502.597 | 97.77 |
|
|||
|
| ^3B1 | 3 | 0.3927026 | 10.68598 | 86188.249 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1632118 | 4.44122 | 35820.858 | 89.78 |
|
|||
|
| ^1B2 | 2 | 0.2688983 | 7.31709 | 59016.351 | 90.40 |
|
|||
|
| ^1B2 | 3 | 0.4339108 | 11.80731 | 95232.406 | 90.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1504567 | 4.09414 | 33021.433 | 98.07 |
|
|||
|
| ^3B2 | 2 | 0.2620011 | 7.12941 | 57502.597 | 97.77 |
|
|||
|
| ^3B2 | 3 | 0.3927026 | 10.68598 | 86188.249 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4199370 | 11.42707 | 92165.528 | 88.99 |
|
|||
|
| ^1A2 | 2 | 0.5797300 | 15.77526 | 127236.027 | 0.59 |
|
|||
|
| ^1A2 | 3 | 0.6733398 | 18.32251 | 147781.004 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4205198 | 11.44293 | 92293.438 | 97.64 |
|
|||
|
| ^3A2 | 2 | 0.5661280 | 15.40513 | 124250.726 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6782545 | 18.45624 | 148859.652 | 0.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8886423226
|
|||
|
2 ^1A1 -7.7772376176
|
|||
|
3 ^1A1 -7.7418536527
|
|||
|
1 ^3A1 -7.9028495743
|
|||
|
2 ^3A1 -7.8053149007
|
|||
|
3 ^3A1 -7.7422031997
|
|||
|
1 ^1B1 -7.8515733620
|
|||
|
2 ^1B1 -7.7458869181
|
|||
|
3 ^1B1 -7.5808744285
|
|||
|
1 ^3B1 -7.8643284842
|
|||
|
2 ^3B1 -7.7527840885
|
|||
|
3 ^3B1 -7.6220826404
|
|||
|
1 ^1B2 -7.8515733620
|
|||
|
2 ^1B2 -7.7458869181
|
|||
|
3 ^1B2 -7.5808744285
|
|||
|
1 ^3B2 -7.8643284842
|
|||
|
2 ^3B2 -7.7527840885
|
|||
|
3 ^3B2 -7.6220826404
|
|||
|
1 ^1A2 -7.5948481542
|
|||
|
2 ^1A2 -7.4350552039
|
|||
|
3 ^1A2 -7.3414453970
|
|||
|
1 ^3A2 -7.5942653541
|
|||
|
2 ^3A2 -7.4486572364
|
|||
|
3 ^3A2 -7.3365307180
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9836657362
|
|||
|
Total RSTAR energy: -8.0147852029
|
|||
|
Total CC3 energy: -8.0147852092
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1261429 | 3.43252 | 27685.165 | 90.28 |
|
|||
|
| ^1A1 | 2 | 0.2375476 | 6.46400 | 52135.669 | 92.65 |
|
|||
|
| ^1A1 | 3 | 0.2729316 | 7.42685 | 59901.553 | 90.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1119356 | 3.04592 | 24567.031 | 98.70 |
|
|||
|
| ^3A1 | 2 | 0.2094703 | 5.69998 | 45973.420 | 98.49 |
|
|||
|
| ^3A1 | 3 | 0.2725820 | 7.41733 | 59824.837 | 97.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1632118 | 4.44122 | 35820.860 | 89.78 |
|
|||
|
| ^1B1 | 2 | 0.2688983 | 7.31709 | 59016.353 | 90.40 |
|
|||
|
| ^1B1 | 3 | 0.4339108 | 11.80731 | 95232.408 | 90.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1504567 | 4.09414 | 33021.435 | 98.07 |
|
|||
|
| ^3B1 | 2 | 0.2620011 | 7.12941 | 57502.600 | 97.77 |
|
|||
|
| ^3B1 | 3 | 0.3927026 | 10.68598 | 86188.252 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1632118 | 4.44122 | 35820.860 | 89.78 |
|
|||
|
| ^1B2 | 2 | 0.2688983 | 7.31709 | 59016.353 | 90.40 |
|
|||
|
| ^1B2 | 3 | 0.4339108 | 11.80731 | 95232.408 | 90.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1504567 | 4.09414 | 33021.435 | 98.07 |
|
|||
|
| ^3B2 | 2 | 0.2620011 | 7.12941 | 57502.600 | 97.77 |
|
|||
|
| ^3B2 | 3 | 0.3927026 | 10.68598 | 86188.252 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4199371 | 11.42707 | 92165.530 | 88.99 |
|
|||
|
| ^1A2 | 2 | 0.5797300 | 15.77526 | 127236.028 | 0.59 |
|
|||
|
| ^1A2 | 3 | 0.6733398 | 18.32251 | 147781.006 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4205199 | 11.44293 | 92293.440 | 97.64 |
|
|||
|
| ^3A2 | 2 | 0.5661280 | 15.40513 | 124250.727 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6782545 | 18.45624 | 148859.653 | 0.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8886423127
|
|||
|
2 ^1A1 -7.7772376190
|
|||
|
3 ^1A1 -7.7418536510
|
|||
|
1 ^3A1 -7.9028495773
|
|||
|
2 ^3A1 -7.8053148933
|
|||
|
3 ^3A1 -7.7422031950
|
|||
|
1 ^1B1 -7.8515733603
|
|||
|
2 ^1B1 -7.7458869162
|
|||
|
3 ^1B1 -7.5808744268
|
|||
|
1 ^3B1 -7.8643284806
|
|||
|
2 ^3B1 -7.7527840845
|
|||
|
3 ^3B1 -7.6220826355
|
|||
|
1 ^1B2 -7.8515733603
|
|||
|
2 ^1B2 -7.7458869162
|
|||
|
3 ^1B2 -7.5808744268
|
|||
|
1 ^3B2 -7.8643284806
|
|||
|
2 ^3B2 -7.7527840845
|
|||
|
3 ^3B2 -7.6220826355
|
|||
|
1 ^1A2 -7.5948481527
|
|||
|
2 ^1A2 -7.4350552037
|
|||
|
3 ^1A2 -7.3414453970
|
|||
|
1 ^3A2 -7.5942653494
|
|||
|
2 ^3A2 -7.4486572364
|
|||
|
3 ^3A2 -7.3365307180
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 114.165 16.219
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:06 2019
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 1 minute 54 seconds
|
|||
|
Total wall time used in DALTON: 16.27 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:06 2019
|
|||
|
Host name : nazare066.cluster
|