15473 lines
606 KiB
Plaintext
15473 lines
606 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 10:01:57 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
* Work memory size : 6400000000 = 47.684 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
|
|||
|
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
|||
|
|
|||
|
|
|||
|
Compilation information
|
|||
|
-----------------------
|
|||
|
|
|||
|
Who compiled | blondel-a
|
|||
|
Host | jaws.cluster
|
|||
|
System | Linux-3.10.0-862.9.1.el7.x86_64
|
|||
|
CMake generator | Unix Makefiles
|
|||
|
Processor | x86_64
|
|||
|
64-bit integers | ON
|
|||
|
MPI | OFF
|
|||
|
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
|||
|
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
|||
|
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
|||
|
C compiler version | icc (ICC) 18.0.3 20180410
|
|||
|
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
|||
|
Static linking | ON
|
|||
|
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
|||
|
Git branch | master
|
|||
|
Configuration time | 2018-07-26 15:11:23.544354
|
|||
|
|
|||
|
|
|||
|
Content of the .dal input file
|
|||
|
----------------------------------
|
|||
|
|
|||
|
**DALTON INPUT
|
|||
|
.RUN WAVE FUNCTIONS
|
|||
|
**INTEGRALS
|
|||
|
.DIPLEN
|
|||
|
.DEROVL
|
|||
|
.DERHAM
|
|||
|
**WAVE FUNCTIONS
|
|||
|
.CC
|
|||
|
*CC INP
|
|||
|
.CC2
|
|||
|
.CCSD
|
|||
|
.CC3
|
|||
|
.FREEZE
|
|||
|
2 0
|
|||
|
*CCEXCI
|
|||
|
.NCCEXCI
|
|||
|
3 3 3 3 3 3 3 3
|
|||
|
3 3 3 3 3 3 3 3
|
|||
|
**END OF DALTON INPUT
|
|||
|
|
|||
|
|
|||
|
Content of the .mol file
|
|||
|
----------------------------
|
|||
|
|
|||
|
BASIS
|
|||
|
cc-pVDZ
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=1 Charge=0 Cartesian
|
|||
|
Charge=9.0 Atoms=2
|
|||
|
F 0.0000000 0.0000000000 0.000
|
|||
|
F 0.00000000 0.0000000000 2.500
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: N2/Scan
|
|||
|
2: Dalton Run w/o symmetry
|
|||
|
------------------------------------------------------------------------
|
|||
|
|
|||
|
Atomic type no. 1
|
|||
|
--------------------
|
|||
|
Nuclear charge: 9.00000
|
|||
|
Number of symmetry independent centers: 2
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 9 :
|
|||
|
"/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: D(oo,h)
|
|||
|
|
|||
|
Symmetry Independent Centres
|
|||
|
----------------------------
|
|||
|
9 : 0.00000000 0.00000000 1.25000000 Isotope 1
|
|||
|
|
|||
|
The following elements were found: X Y Z
|
|||
|
|
|||
|
|
|||
|
SYMGRP: Point group information
|
|||
|
-------------------------------
|
|||
|
|
|||
|
@ Full point group is: D(oo,h)
|
|||
|
@ Represented as: D2h
|
|||
|
|
|||
|
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
|||
|
|
|||
|
|
|||
|
* The point group was generated by:
|
|||
|
|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
|
Reflection in the xy-plane
|
|||
|
|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z C2y C2x i Oxy Oxz Oyz
|
|||
|
-----+----------------------------------------
|
|||
|
E | E C2z C2y C2x i Oxy Oxz Oyz
|
|||
|
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
|||
|
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
|||
|
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
|||
|
i | i Oxy Oxz Oyz E C2z C2y C2x
|
|||
|
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
|||
|
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
|||
|
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
|||
|
|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z C2y C2x i Oxy Oxz Oyz
|
|||
|
-----+----------------------------------------
|
|||
|
Ag | 1 1 1 1 1 1 1 1
|
|||
|
B3u | 1 -1 -1 1 -1 1 1 -1
|
|||
|
B2u | 1 -1 1 -1 -1 1 -1 1
|
|||
|
B1g | 1 1 -1 -1 1 1 -1 -1
|
|||
|
B1u | 1 1 -1 -1 -1 -1 1 1
|
|||
|
B2g | 1 -1 1 -1 1 -1 1 -1
|
|||
|
B3g | 1 -1 -1 1 1 -1 -1 1
|
|||
|
Au | 1 1 1 1 -1 -1 -1 -1
|
|||
|
|
|||
|
* Direct product table
|
|||
|
|
|||
|
| Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
-----+----------------------------------------
|
|||
|
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
|||
|
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
|||
|
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
|||
|
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
|||
|
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
|||
|
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
|||
|
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
|||
|
|
|||
|
|
|||
|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
F _1 18.998403
|
|||
|
F _2 18.998403
|
|||
|
|
|||
|
Total mass: 37.996806 amu
|
|||
|
Natural abundance: 100.000 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.322943 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.322943
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 16.625296 0.000000 1.000000 0.000000
|
|||
|
IC 16.625296 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 30398.20 MHz ( 1.013975 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 32.400000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F pz 11 - 12
|
|||
|
5 F pz 17 - 18
|
|||
|
6 F dxx 19 + 20
|
|||
|
7 F dyy 25 + 26
|
|||
|
8 F dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 F px 7 + 8
|
|||
|
10 F px 13 + 14
|
|||
|
11 F dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 F py 9 + 10
|
|||
|
13 F py 15 + 16
|
|||
|
14 F dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 F dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 F s 1 - 2
|
|||
|
17 F s 3 - 4
|
|||
|
18 F s 5 - 6
|
|||
|
19 F pz 11 + 12
|
|||
|
20 F pz 17 + 18
|
|||
|
21 F dxx 19 - 20
|
|||
|
22 F dyy 25 - 26
|
|||
|
23 F dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 F px 7 - 8
|
|||
|
25 F px 13 - 14
|
|||
|
26 F dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 F py 9 - 10
|
|||
|
28 F py 15 - 16
|
|||
|
29 F dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 F dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.386807 -1.835363 -0.786434
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.812563
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.812563
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.387235 -1.433636 -0.540925
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.647437
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.647437
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:01:57 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ 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 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 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 -198.567053392 2.01D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.003412
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.683287854 3.67D-01 -1.16D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997868
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.689143204 9.53D-02 -5.86D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000575
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.689708108 2.98D-02 -5.65D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999603
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.689758289 4.27D-03 -5.02D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999822
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.689759308 3.18D-04 -1.02D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999798
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.689759314 2.78D-05 -6.32D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999799
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.689759314 2.42D-06 -5.14D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999799
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.689759314 3.74D-07 -3.69D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.689759314085 3.74D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.42319023 -1.82034053 -0.77987944 1.48680656 1.72277510
|
|||
|
3.46604382 3.85137380 7.48237774
|
|||
|
|
|||
|
2 B3u -0.82833222 1.32390937 3.56294328
|
|||
|
|
|||
|
3 B2u -0.82833222 1.32390937 3.56294328
|
|||
|
|
|||
|
4 B1g 3.85137380
|
|||
|
|
|||
|
5 B1u -26.42287823 -1.47417127 0.17546701 1.32437464 2.19347441
|
|||
|
3.94433967 5.21345098 8.06725789
|
|||
|
|
|||
|
6 B2g -0.64405955 1.49512726 4.29525791
|
|||
|
|
|||
|
7 B3g -0.64405955 1.49512726 4.29525791
|
|||
|
|
|||
|
8 Au 3.94433967
|
|||
|
|
|||
|
E(LUMO) : 0.17546701 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.64405955 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.81952657 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.689759314085
|
|||
|
@ Nuclear repulsion: 32.400000000000
|
|||
|
@ Electronic energy: -231.089759314085
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000374093
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:01:57 2019
|
|||
|
Host name : nazare024.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 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7074 -0.0027 0.0039 -0.2982 0.2312 -0.0679 -0.0000
|
|||
|
2 F :s 0.0023 0.6533 0.1981 -1.3271 1.0045 -0.4331 -0.0000
|
|||
|
3 F :s -0.0004 -0.0371 0.0694 1.7527 -1.1069 0.2480 0.0000
|
|||
|
4 F :pz -0.0012 -0.1265 0.6534 -0.5568 -0.8267 0.2733 0.0000
|
|||
|
5 F :pz 0.0009 0.0215 -0.0170 0.7188 0.9446 -0.2226 -0.0000
|
|||
|
6 F :dxx -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 0.3525
|
|||
|
7 F :dyy -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 -0.3525
|
|||
|
8 F :dzz -0.0006 0.0113 -0.0224 -0.0732 0.1410 0.4084 0.0000
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3755
|
|||
|
2 F :s 2.8021
|
|||
|
3 F :s -0.8613
|
|||
|
4 F :pz 0.0487
|
|||
|
5 F :pz -0.0509
|
|||
|
6 F :dxx -0.5924
|
|||
|
7 F :dyy -0.5924
|
|||
|
8 F :dzz -0.5122
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.6779 -0.9545 -0.0214
|
|||
|
2 F :px -0.0148 1.0743 0.0791
|
|||
|
3 F :dxz -0.0147 -0.0077 0.6905
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.6779 -0.9545 -0.0214
|
|||
|
2 F :py -0.0148 1.0743 0.0791
|
|||
|
3 F :dyz -0.0147 -0.0077 0.6905
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7050
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7075 0.0020 -0.0008 -0.0532 0.5265 -0.0000 -0.2239
|
|||
|
2 F :s 0.0023 0.7311 -0.2612 -0.3643 2.0449 -0.0000 -0.7357
|
|||
|
3 F :s -0.0016 0.0291 -0.2463 -0.0862 -3.5305 0.0000 1.6199
|
|||
|
4 F :pz -0.0009 0.1039 0.7274 -0.8820 -0.2127 0.0000 0.0200
|
|||
|
5 F :pz 0.0014 -0.0262 0.3011 1.5461 1.2424 -0.0000 -0.8050
|
|||
|
6 F :dxx -0.0003 0.0003 -0.0015 -0.0138 0.0824 0.3546 -0.2774
|
|||
|
7 F :dyy -0.0003 0.0003 -0.0015 -0.0138 0.0824 -0.3546 -0.2774
|
|||
|
8 F :dzz -0.0006 -0.0038 0.0089 -0.0277 0.1388 -0.0000 0.4405
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3042
|
|||
|
2 F :s 2.6132
|
|||
|
3 F :s -0.0805
|
|||
|
4 F :pz 0.0493
|
|||
|
5 F :pz -0.4149
|
|||
|
6 F :dxx -0.6133
|
|||
|
7 F :dyy -0.6133
|
|||
|
8 F :dzz -0.5846
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7492 -0.9155 0.0895
|
|||
|
2 F :px 0.0123 1.3525 -0.2052
|
|||
|
3 F :dxz -0.0000 0.0300 0.7327
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7492 -0.9155 0.0895
|
|||
|
2 F :py 0.0123 1.3525 -0.2052
|
|||
|
3 F :dyz -0.0000 0.0300 0.7327
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7092
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:01:57 2019
|
|||
|
Host name : nazare024.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 -26.4232
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4229
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 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 : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.0787154253408460
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.0787310868700217
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.0823428398840633
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.0828036011772895
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.0827977249967660
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.0827977602271517
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.0827985645183560
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.0827986139655081
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.0827985837056247
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -199.0827985838171514
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.082798583817
|
|||
|
Final 2-norm of the CC vector function: 1.51225577D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6897593141
|
|||
|
|
|||
|
Total MP2 energy: -199.0787154253
|
|||
|
|
|||
|
Total CC2 energy: -199.0827985838
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.619
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.415
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0584236144 28.8011716277
|
|||
|
2 1.5543978596 42.2973173718
|
|||
|
3 1.5734807964 42.8165904983
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.024374969440970
|
|||
|
@@ 1 2 -197.528400724251156
|
|||
|
@@ 1 3 -197.509317787399851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2552 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7184
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.959574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.118806 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.152823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193137
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.2973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.574595 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.574595 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.399909 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.399909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.065632 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.065632 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.043037 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.043037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.8166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1937 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.498002 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.498002 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.447560 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.447560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.089754 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.089754 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.095865 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.095865 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.130368 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.130368 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.083345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062630
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9576665731 26.0594330645
|
|||
|
2 1.3937259841 37.9252132374
|
|||
|
3 1.4777259696 40.2109691165
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.125132010759359
|
|||
|
@@ 1 2 -197.689072599694725
|
|||
|
@@ 1 3 -197.605072614191869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0021 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2154 % / 0.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9603
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.985413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7988 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0693 % / 0.1319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 22.2727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.513602 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.513602 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.463399 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.463399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.012652 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.012652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199799
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.2110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0655 % / 0.1958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.5356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.535381 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.535381 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.460352 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.460352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.011904 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011904 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.014391 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.014391 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.010741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9990
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199738
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010224
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.791
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2301986039 6.2640226541
|
|||
|
2 1.3763836175 37.4533034350
|
|||
|
3 1.6438424655 44.7312289087
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.852599979962719
|
|||
|
@@ 2 2 -197.706414966357642
|
|||
|
@@ 2 3 -197.438956118343043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.977963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.044441 |
|
|||
|
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.042591 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196556
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 14 | | 0.965690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.047544 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102496 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.093069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194835
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.7312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3353 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.985184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.032798 |
|
|||
|
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.095205 |
|
|||
|
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.062304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197317
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032648
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1757432841 4.7822180269
|
|||
|
2 1.3470075207 36.6539391803
|
|||
|
3 1.6200391949 44.0835089676
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.907055299682781
|
|||
|
@@ 2 2 -197.735791063088271
|
|||
|
@@ 2 3 -197.462759388917448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2260 % / 0.7276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.989271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021030 |
|
|||
|
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.019689 |
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.026716 |
|
|||
|
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.020946 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.052318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5374 % / 1.0873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 14 | | 0.968088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.048318 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.047051 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.041226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.0835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2444 % / 0.6522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5136
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.969577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022710 |
|
|||
|
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019706 |
|
|||
|
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.040067 |
|
|||
|
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.027633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018938
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.816
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2301986039 6.2640226541
|
|||
|
2 1.3763836175 37.4533034350
|
|||
|
3 1.6438424655 44.7312289087
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.852599979962719
|
|||
|
@@ 3 2 -197.706414966357642
|
|||
|
@@ 3 3 -197.438956118343015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3187
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.977963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.042591 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123283 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.044441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196556
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 15 | | 0.965690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.047544 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102496 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.093069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194835
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.7312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3353 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.985184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.095205 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.032798 |
|
|||
|
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.062304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197317
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032648
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1757432841 4.7822180269
|
|||
|
2 1.3470075207 36.6539391803
|
|||
|
3 1.6200391949 44.0835089676
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.907055299682781
|
|||
|
@@ 3 2 -197.735791063088271
|
|||
|
@@ 3 3 -197.462759388917419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2260 % / 0.7276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1912
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.989271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021030 |
|
|||
|
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.019689 |
|
|||
|
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020946 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.052318 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.026716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5374 % / 1.0873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 15 | | 0.968088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.048318 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.047051 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.041226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.0835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2444 % / 0.6522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5136
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.969577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022710 |
|
|||
|
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.019706 |
|
|||
|
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.040067 |
|
|||
|
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.027633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018938
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.271
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.736
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.5389417313 41.8767347273
|
|||
|
2 1.5543980444 42.2973224012
|
|||
|
3 1.5767188325 42.9047019430
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.543856852512192
|
|||
|
@@ 4 2 -197.528400539422762
|
|||
|
@@ 4 3 -197.506079751287530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.8767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.0136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.562547 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.562559 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.422452 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.422447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.038273 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.038270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9964
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.2973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0255 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9745 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7113
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.571667 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.571665 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.397891 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.397899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.130603 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.042813 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.042816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197003
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.9047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.2607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.7393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.375844 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.375768 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.538596 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.538483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.243865 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.098407 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.098431 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.118029 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074133
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.4777259933 40.2109697614
|
|||
|
2 1.5381488063 41.8551581390
|
|||
|
3 1.5787438672 42.9598059389
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.605072590493933
|
|||
|
@@ 4 2 -197.544649777564757
|
|||
|
@@ 4 3 -197.504054716640098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.2110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0656 % / 0.1958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.5356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.535381 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.535379 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.460352 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.460353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.011904 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.011905 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.014391 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.014391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9989
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199738
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.8552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0808 % / 0.6367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.553790 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.553770 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.435585 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.435589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.059905 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.017760 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.017765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9985
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.9598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5756 % / 2.1959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.445076 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.445269 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.531761 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.531997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.060025 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.059999 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.048751 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.051916 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.048728 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.051893 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.064107 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.064078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038840
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.714
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6591687130 17.9368931095
|
|||
|
2 1.3446463073 36.5896872936
|
|||
|
3 1.3919693023 37.8774114925
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.423629870783856
|
|||
|
@@ 5 2 -197.738152276549130
|
|||
|
@@ 5 3 -197.690829281547821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.956491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.037597 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100677 |
|
|||
|
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.034806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197193
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.250118 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.250118 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.876326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.200596 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.114703 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.114703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.692424 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.692424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.078940 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.078940 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.055127 |
|
|||
|
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.055127 |
|
|||
|
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.046623 |
|
|||
|
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.046623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038093
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3533106921 9.6140729873
|
|||
|
2 1.2358529601 33.6292697231
|
|||
|
3 1.2998938879 35.3719120166
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.729487891749301
|
|||
|
@@ 5 2 -197.846945623761258
|
|||
|
@@ 5 3 -197.782904695890579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1074 % / 0.2967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.6989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.990261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.013129 |
|
|||
|
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | -0.012966 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015640 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012714
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.6293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2084 % / 0.7098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.325716 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.325716 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.850256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.038259 |
|
|||
|
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.020809 |
|
|||
|
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.020809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0473 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3391 % / 0.6137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.591757 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.591757 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.480997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.029218 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.029218 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.021653 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.019570 |
|
|||
|
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.019570 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.023511 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.023511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019522
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.146
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3972829938 10.8106201840
|
|||
|
2 1.5246478492 41.4877784106
|
|||
|
3 1.5710725899 42.7510598668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.685515590029325
|
|||
|
@@ 6 2 -197.558150734577282
|
|||
|
@@ 6 3 -197.511725993868254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.971579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.044581 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.158307 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056822 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195202
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.4878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | 0.641366 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.720946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.131172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196302
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.7511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0725 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | 0.707813 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.629528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.193677 |
|
|||
|
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.153357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063016
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3558771687 9.6839103694
|
|||
|
2 1.4697546750 39.9940591554
|
|||
|
3 1.5672770847 42.6477789148
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.726921415104925
|
|||
|
@@ 6 2 -197.613043908831344
|
|||
|
@@ 6 3 -197.515521499131893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 0.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.988546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064379 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028215 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024161 |
|
|||
|
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2516 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1548 % / 0.5936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | 0.748470 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.635614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040861 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.019244 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.018596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.6478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5012 % / 2.5345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | 0.631012 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.732475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.084049 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.093918 |
|
|||
|
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.076687 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.059909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040178
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3972829938 10.8106201840
|
|||
|
2 1.5246478492 41.4877784106
|
|||
|
3 1.5710725899 42.7510598668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.685515590029354
|
|||
|
@@ 7 2 -197.558150734577282
|
|||
|
@@ 7 3 -197.511725993868282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.971579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.044581 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.158307 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056822 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195202
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.4878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1279
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | 0.641366 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.720946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.131172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196302
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.7511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0725 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | 0.707813 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.629528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.153357 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.193677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063016
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3558771687 9.6839103694
|
|||
|
2 1.4697546750 39.9940591554
|
|||
|
3 1.5672770847 42.6477789148
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.726921415104954
|
|||
|
@@ 7 2 -197.613043908831344
|
|||
|
@@ 7 3 -197.515521499131893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 0.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.988546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064379 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028215 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022394 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2516 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1548 % / 0.5936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | 0.748470 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.635614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040861 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.019244 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.018596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.6478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9643 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5012 % / 2.5345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | 0.631012 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.732475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.076687 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.084049 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.093918 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.059909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040178
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.376
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.755
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3845055525 37.6743125290
|
|||
|
2 1.3919707742 37.8774515468
|
|||
|
3 1.7350004777 47.2117646022
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.698293031351852
|
|||
|
@@ 8 2 -197.690827809578593
|
|||
|
@@ 8 3 -197.347798106152396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6023 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3322
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.692168 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.692102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.053178 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.077338 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.077347 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.053173 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036866
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8775 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3726 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.692414 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.692435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.055125 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.078931 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.078931 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.055127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.2118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3976
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 5 | | 0.678381 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.677912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.105090 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.076597 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.076657 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.105010 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.109048 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.109123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056469
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3450485379 36.6006325462
|
|||
|
2 1.3849161302 37.6854849184
|
|||
|
3 1.7115381159 46.5733212625
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.737750045904733
|
|||
|
@@ 8 2 -197.697882453582167
|
|||
|
@@ 8 3 -197.371260467890238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4565 % / 0.7050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.693353 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.693337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.021974 |
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.022925 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.035616 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.035616 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.021974 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.022924 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033099 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5695 % / 0.8851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.699054 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.699068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.025600 |
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.026861 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.039070 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.039070 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.025598 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.026860 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.036389 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.036390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.5733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8313 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1255 % / 2.0432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5280
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 5 | | 0.692110 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.692046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.050976 |
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.055716 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.042582 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.042583 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.050971 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.055710 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.040883 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.046914 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.040884 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.046918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196806
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035602
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0827985838171514
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.0785003444107986
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.0855060617295464
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.0863453464997406
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.0865004346576939
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.0865090285831229
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.0864827011893397
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.0864847591900855
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.0864838265392791
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.0864838124632286
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.0864837636350728
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.0864837696330483
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.086483769633
|
|||
|
Final 2-norm of the CC vector function: 4.94558344D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6897593141
|
|||
|
|
|||
|
Total RSTAR energy: -199.0827985838
|
|||
|
|
|||
|
Total CCSD energy: -199.0864837696
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
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 0.5770961779 15.7035858233
|
|||
|
2 0.5858208985 15.9409975471
|
|||
|
3 0.9766589649 26.5762423371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.509387591719843
|
|||
|
@@ 1 2 -198.500662871140577
|
|||
|
@@ 1 3 -198.109824804692437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.007948 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.007948 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.020862 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.008166 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.020862 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.008166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.627800 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.627800 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.299097 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.299097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006788
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7739 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.080303 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.021025 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.021025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.617999 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.617999 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.311673 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.311673 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 72.5824 %
|
|||
|
|
|||
|
Double Excitation Contribution : 27.4176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6271
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.845448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.111468 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.426698 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.151386 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.151386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.170391
|
|||
|
|
|||
|
Printed all double excitations greater than 0.104724
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
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 0.9481078003 25.7993256274
|
|||
|
2 1.3840712566 37.6624947377
|
|||
|
3 1.4683808879 39.9566765065
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.138375969295652
|
|||
|
@@ 1 2 -197.702412513017407
|
|||
|
@@ 1 3 -197.618102881758091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1589 % / 1.1961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.983390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.059241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0815 % / 0.3473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.2374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.513096 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.513096 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.463161 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.463161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019391 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019391 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.017728 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.017728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4955 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0581 % / 0.4463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0437
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.530296 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.530296 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.464898 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.464898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021452 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021452 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.018782 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014205
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.2262833991 6.1574845134
|
|||
|
2 1.0751982213 29.2576319023
|
|||
|
3 1.3739735556 37.3877223148
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.860200370529014
|
|||
|
@@ 2 2 -198.011285548308251
|
|||
|
@@ 2 3 -197.712510214068033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.968319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.048594 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.180378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194636
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.069283 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.165683 |
|
|||
|
| 5 6 | 2 1 | 14 | | -0.075780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.269116 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.923345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040424
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.3877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 14 | | 0.941954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.109298 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.067211 |
|
|||
|
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.060611 |
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.096815 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.061395 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.094419 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.108964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059721
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.1728910845 4.7046057281
|
|||
|
2 1.0261072574 27.9217988211
|
|||
|
3 1.3408183847 36.4855242219
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.913592685085547
|
|||
|
@@ 2 2 -198.060376512255829
|
|||
|
@@ 2 3 -197.745665384932636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7998 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1520 % / 1.0482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0728
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.987737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029824 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198796
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.5538 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6681 % / 88.7781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.143218 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.224386 |
|
|||
|
| 5 6 | 2 1 | 14 | | -0.121175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.215814 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.898675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6240 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3651 % / 3.0109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 14 | | 0.952153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.037810 |
|
|||
|
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.037499 |
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.107744 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041358 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.046689 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.047005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036748
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.2262833991 6.1574845134
|
|||
|
2 1.0751982213 29.2576319023
|
|||
|
3 1.3739735556 37.3877223148
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.860200370529014
|
|||
|
@@ 3 2 -198.011285548308251
|
|||
|
@@ 3 3 -197.712510214068033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.968319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.048594 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.180378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194636
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.069283 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.165683 |
|
|||
|
| 5 7 | 2 1 | 15 | | -0.075780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.269116 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.923345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040424
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.3877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 15 | | 0.941954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.096815 |
|
|||
|
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.067211 |
|
|||
|
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.109298 |
|
|||
|
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.060611 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.094419 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.061395 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.108964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059721
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.1728910845 4.7046057281
|
|||
|
2 1.0261072574 27.9217988211
|
|||
|
3 1.3408183847 36.4855242219
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.913592685085547
|
|||
|
@@ 3 2 -198.060376512255829
|
|||
|
@@ 3 3 -197.745665384932664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7998 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1520 % / 1.0482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0728
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.987737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071146 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198796
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.5538 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6681 % / 88.7781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.143218 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.224386 |
|
|||
|
| 5 7 | 2 1 | 15 | | -0.121175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.215814 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.898675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6240 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3651 % / 3.0109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 15 | | 0.952153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.037499 |
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.107744 |
|
|||
|
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.037810 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041358 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.046689 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.047005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036748
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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 0.5770956456 15.7035713388
|
|||
|
2 1.1504465218 31.3052423189
|
|||
|
3 1.5308172676 41.6556568250
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.509388124017136
|
|||
|
@@ 4 2 -197.936037247790836
|
|||
|
@@ 4 3 -197.555666501992079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0585 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.005662 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.005662 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.014865 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.005821 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.014865 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.005821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.894811 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.426303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004837
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.037720 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.037720 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.023144 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.023144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411218 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.883506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012738
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4406 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.538229 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.538229 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.450009 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.450009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.041356 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.041356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024975
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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 0.5605177071 15.2524626848
|
|||
|
2 1.0734997146 29.2114131823
|
|||
|
3 1.4683831407 39.9567378091
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.525966062516346
|
|||
|
@@ 4 2 -198.012984055069268
|
|||
|
@@ 4 3 -197.618100628929113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2330 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0553 % / 99.7117 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 10 | | -0.030499 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.011996 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.030499 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.011996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.915473 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.375377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009654
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.2114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0760 % / 98.6557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1133
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.067729 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.067729 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.038551 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.038551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.358602 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.901807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0580 % / 0.4463 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0463
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.530271 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.530271 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.464927 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.464927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.021444 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.021444 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.018790 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.018790 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014203
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6562888177 17.8585271709
|
|||
|
2 1.0828525233 29.4659160540
|
|||
|
3 1.0999302487 29.9306246026
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.430194951942525
|
|||
|
@@ 5 2 -198.003631246343360
|
|||
|
@@ 5 3 -197.986553520892613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5117 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.946165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.052712 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.141211 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.048603 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.048603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195460
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0692
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.043049 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.043049 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.021456 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.021456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.687655 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.687655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013799
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.8435 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.1565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.330524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.634683 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.634683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.068829
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187783
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3450544926 9.3894103726
|
|||
|
2 0.6422946305 17.4777259676
|
|||
|
3 1.2230600259 33.2811562780
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.741429276993500
|
|||
|
@@ 5 2 -198.444189139093083
|
|||
|
@@ 5 3 -197.863423743683654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0975 % / 0.3742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.5261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.989593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015104 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0536 % / 99.4184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.029558 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.029558 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.033198 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.037578 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.017960 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.017960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700121 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1284 % / 1.5561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.266742 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.266742 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.887869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.086020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198308
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025958
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3774469261 10.2708533237
|
|||
|
2 0.9387957762 25.5459325616
|
|||
|
3 1.4920751980 40.6014314831
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.709036843580947
|
|||
|
@@ 6 2 -198.147687993406265
|
|||
|
@@ 6 3 -197.594408571627838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.939302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.068788 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.290251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.8340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.1660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3303
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.077279 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.295104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.916748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.062718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.1322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.237181 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.070558 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.168838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.624155 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.672645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190649
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3473888694 9.4529319958
|
|||
|
2 0.8643375489 23.5198211314
|
|||
|
3 1.4569564025 39.6458004459
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.739094900223677
|
|||
|
@@ 6 2 -198.222146220690519
|
|||
|
@@ 6 3 -197.629527367120772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1310 % / 1.8449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.984204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.113686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.8965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3182 % / 78.7852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.156229 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.400808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.859182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1352 % / 1.4225 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9496
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | 0.736461 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.644972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.025158 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.058405 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.037870 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.044727 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198436
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024962
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3774469261 10.2708533237
|
|||
|
2 0.9387957762 25.5459325616
|
|||
|
3 1.4920751980 40.6014314831
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.709036843580947
|
|||
|
@@ 7 2 -198.147687993406294
|
|||
|
@@ 7 3 -197.594408571627838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.939302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.068788 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.290251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.8340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.1660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3303
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.077279 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.295104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.916748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.062718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.1322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3170
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.237181 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.070558 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.168838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.624155 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.672645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190649
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3473888694 9.4529319958
|
|||
|
2 0.8643375489 23.5198211314
|
|||
|
3 1.4569564025 39.6458004459
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.739094900223677
|
|||
|
@@ 7 2 -198.222146220690519
|
|||
|
@@ 7 3 -197.629527367120772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1310 % / 1.8449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.984204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.113686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.8965 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3182 % / 78.7852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.156229 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.400808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.859182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1352 % / 1.4225 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9496
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | 0.736461 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.644972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.025158 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.058405 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.044727 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.037870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198436
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024962
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6361852806 17.3114820990
|
|||
|
2 1.0828525233 29.4659160537
|
|||
|
3 1.3918191442 37.8733254843
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.450298489039540
|
|||
|
@@ 8 2 -198.003631246353336
|
|||
|
@@ 8 3 -197.694664625406006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0664 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.014170 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.014170 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.009468 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.009468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702048 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005152
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0692
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.043049 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.043049 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.021456 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.021456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687655 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013799
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8825 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.688843 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.688843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.042762 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.074114 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.074114 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.042762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035313
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6396834775 17.4066728791
|
|||
|
2 0.9939177236 27.0458770513
|
|||
|
3 1.3489564125 36.7069712228
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.446800292130803
|
|||
|
@@ 8 2 -198.092566045983688
|
|||
|
@@ 8 3 -197.737527357140095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2663 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0543 % / 99.6794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.028453 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.028453 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.018731 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.018731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701160 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3569 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0789 % / 98.5642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.070849 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.070849 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.038831 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.038831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.684345 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.684345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023297
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2716 % / 0.6941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.687778 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.687778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034950 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.034950 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026572 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019653
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0864837696330483
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.0939127788277574
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.0935527107421308
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.0940531846554222
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.0940996670875052
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.0940784905238559
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.0940826116715243
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.0940823213935005
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.0940824391329045
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.0940823852403696
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.0940823394106758
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.0940823441715395
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.094082344172
|
|||
|
Final 2-norm of the CC vector function: 1.81443380D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6897593141
|
|||
|
|
|||
|
Total RSTAR energy: -199.0864837696
|
|||
|
|
|||
|
Total CC3 energy: -199.0940823442
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
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= 0.976659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4557321841 12.4011035573
|
|||
|
2 0.4708869554 12.8134858624
|
|||
|
3 0.9104737333 24.7752505708
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.638350160111628
|
|||
|
@@ 1 2 -198.623195388789441
|
|||
|
@@ 1 3 -198.183608610839798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0878 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.006381 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006381 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018047 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.008102 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.018047 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.008102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.646678 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.646678 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.256986 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.256986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005927
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.067213 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018147 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.018147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.631512 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.631512 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.284750 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.284750 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.8022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.1978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9763
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.691282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.510530 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.305650 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.305650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143105
|
|||
|
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= 0.910474
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.457385 12.446082
|
|||
|
2 0.472395 12.854527
|
|||
|
3 0.911842 24.812470
|
|||
|
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= 0.911842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.457352 12.445185
|
|||
|
2 0.472365 12.853709
|
|||
|
3 0.911823 24.811964
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.182259415065005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0882 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.006405 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006405 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018091 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.008096 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.018091 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.008096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.646220 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.646220 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258092 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.258092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.067248 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018184 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.018184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.631161 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.631161 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.285528 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.285528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.2903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.7097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9859
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.694767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.510959 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.301696 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.301696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142422
|
|||
|
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= 0.472365
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.467173 12.712429
|
|||
|
2 0.481386 13.099166
|
|||
|
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= 0.481386
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.466987 12.707370
|
|||
|
2 0.481215 13.094525
|
|||
|
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= 0.481215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.466991 12.707463
|
|||
|
2 0.481218 13.094611
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.612864229926771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.006560 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006560 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018323 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.008077 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.018323 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.008077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643684 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.643684 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.264146 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.264146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5572 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.067487 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018400 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.018400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.629224 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.629224 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289769 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.289769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199442
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.466991
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.467283 12.715417
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.467283
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.467277 12.715259
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.626805162304237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.006563 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.006563 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.018332 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.008080 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.018332 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.008080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643656 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.643656 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.264203 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.264203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006013
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199910
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
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= 1.468381
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9469139034 25.7668380379
|
|||
|
2 1.3803091539 37.5601227143
|
|||
|
3 1.4635499203 39.8252191912
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.147168440819627
|
|||
|
@@ 1 2 -197.713773190308075
|
|||
|
@@ 1 3 -197.630532423892845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 1.3836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.982329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0920 % / 0.4612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.514621 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.514621 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.461276 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.461276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024876 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024876 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021304 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021304 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015046 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.8252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.532716 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.532716 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.461322 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.461322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028120 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.028120 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023568 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.023568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016151
|
|||
|
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= 1.463550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.946914 25.766852
|
|||
|
2 1.380313 37.560232
|
|||
|
3 1.463555 39.825349
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.630527662618618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 1.3836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.982329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0920 % / 0.4612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.514621 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.514621 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.461276 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.461276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024876 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024876 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021304 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021304 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015046 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.8253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.532716 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.532716 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.461322 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.461322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028120 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.028120 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023568 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.023568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016151
|
|||
|
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= 1.380313
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.947015 25.769602
|
|||
|
2 1.380399 37.562566
|
|||
|
|
|||
|
Converged root to diff. -0.000086 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.713683398131366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1676 % / 1.3802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.982347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0918 % / 0.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.514667 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.514667 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.461231 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.461231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.024805 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.024805 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.021240 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.021240 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.015023 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.015023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014851
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.947015
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.947477 25.782154
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.947477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.947477 25.782153
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.146605624279289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1668 % / 1.3639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.982435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.066075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024745
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.373974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2233769300 6.0783954663
|
|||
|
2 0.9502520013 25.8576723045
|
|||
|
3 1.3494138216 36.7194179587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.870705414154571
|
|||
|
@@ 2 2 -198.143830342839891
|
|||
|
@@ 2 3 -197.744668522537694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.960910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.212708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8577 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0395 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.061131 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.182910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.252050 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.4870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 70.5130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 14 | | 0.528414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.709470 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.323372 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.186954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.108604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167944
|
|||
|
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= 1.349414
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223410 6.079295
|
|||
|
2 0.950963 25.877020
|
|||
|
3 1.349898 36.732606
|
|||
|
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= 1.349898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223409 6.079280
|
|||
|
2 0.950949 25.876631
|
|||
|
3 1.349889 36.732343
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.744193524329461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.960959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.212515 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.061175 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.182885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.252332 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.2136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.7864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 14 | | 0.535127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.705022 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.321514 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.186152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167077
|
|||
|
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= 0.950949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223921 6.093191
|
|||
|
2 0.961340 26.159395
|
|||
|
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= 0.961340
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223908 6.092854
|
|||
|
2 0.961096 26.152756
|
|||
|
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= 0.961096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223909 6.092861
|
|||
|
2 0.961102 26.152917
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.132980306230536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.961654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.209733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.061705 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.182389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.256151 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.929138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195896
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.223909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224740 6.115500
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.224740
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224740 6.115479
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.869342605644050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.962647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.205707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193514
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050520
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.340818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1718012255 4.6749491544
|
|||
|
2 0.9000583938 24.4918347664
|
|||
|
3 1.2436277146 33.8408315565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.922281118686641
|
|||
|
@@ 2 2 -198.194023950323498
|
|||
|
@@ 2 3 -197.850454629558811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5415 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1579 % / 1.3005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.986287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031594 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.084246 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.5764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5801 % / 89.8435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.123933 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.248116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.915099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.3447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6591 % / 89.9962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.068146 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.122241 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.250900 |
|
|||
|
| 5 6 | 3 1 | 15 | | 0.074229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.901309 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.192774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190426
|
|||
|
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= 1.243628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171898 4.677583
|
|||
|
2 0.902867 24.568267
|
|||
|
3 1.246820 33.927692
|
|||
|
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= 1.246820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171897 4.677554
|
|||
|
2 0.902780 24.565883
|
|||
|
3 1.246719 33.924959
|
|||
|
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= 1.246719
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171897 4.677554
|
|||
|
2 0.902782 24.565958
|
|||
|
3 1.246722 33.925041
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.847359986138230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1578 % / 1.2940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.986326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031547 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.083933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198543
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.6102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5837 % / 89.8061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.124308 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.248093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.914455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058686
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.5724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6653 % / 89.7623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.068909 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.122954 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.254618 |
|
|||
|
| 5 6 | 3 1 | 15 | | 0.074275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.899289 |
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.194835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190187
|
|||
|
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= 0.902782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172227 4.686522
|
|||
|
2 0.911686 24.808238
|
|||
|
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= 0.911686
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172221 4.686369
|
|||
|
2 0.911474 24.802471
|
|||
|
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= 0.911474
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172221 4.686370
|
|||
|
2 0.911479 24.802605
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.182603359757451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 1.2734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3003
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.986448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031396 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.082949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198564
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.7119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5938 % / 89.6943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | -0.125558 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.247865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.912513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191090
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.172221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172858 4.703706
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.172858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172858 4.703706
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.921224326216134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1564 % / 1.2391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 13 | | 0.986653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031147 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.081287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023627
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.373974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2233769300 6.0783954663
|
|||
|
2 0.9502520013 25.8576723045
|
|||
|
3 1.3494138216 36.7194179587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.870705414154571
|
|||
|
@@ 3 2 -198.143830342839891
|
|||
|
@@ 3 3 -197.744668522537694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.960910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.212708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193174
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8577 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0395 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.061131 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.182910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.252050 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.4870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 70.5130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 15 | | 0.528414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.709470 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.323372 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.186954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.108604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167944
|
|||
|
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= 1.349414
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223410 6.079295
|
|||
|
2 0.950963 25.877020
|
|||
|
3 1.349898 36.732606
|
|||
|
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= 1.349898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223409 6.079280
|
|||
|
2 0.950949 25.876631
|
|||
|
3 1.349889 36.732343
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.744193524329489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.960959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.212515 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.061175 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.182885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.252332 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.2136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.7864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 15 | | 0.535127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.705022 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.321514 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.186152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167077
|
|||
|
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= 0.950949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223921 6.093191
|
|||
|
2 0.961340 26.159395
|
|||
|
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= 0.961340
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223908 6.092854
|
|||
|
2 0.961096 26.152756
|
|||
|
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= 0.961096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.223909 6.092861
|
|||
|
2 0.961102 26.152917
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.132980306230536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.961654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.209733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193320
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.061705 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.182389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.256151 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.929138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195896
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.223909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224740 6.115500
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.224740
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.224740 6.115479
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.869342605644050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.962647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.205707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193514
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050520
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.340818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1718012255 4.6749491544
|
|||
|
2 0.9000583938 24.4918347664
|
|||
|
3 1.2436277146 33.8408315565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.922281118686641
|
|||
|
@@ 3 2 -198.194023950323498
|
|||
|
@@ 3 3 -197.850454629558840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5415 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1579 % / 1.3005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.986287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.084246 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.5764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5801 % / 89.8435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.123933 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.248116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.915099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.3447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6591 % / 89.9962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.068146 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.122241 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.250900 |
|
|||
|
| 5 7 | 3 1 | 16 | | 0.074229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.901309 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.192774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190426
|
|||
|
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= 1.243628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171898 4.677583
|
|||
|
2 0.902867 24.568267
|
|||
|
3 1.246820 33.927692
|
|||
|
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= 1.246820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171897 4.677554
|
|||
|
2 0.902780 24.565883
|
|||
|
3 1.246719 33.924959
|
|||
|
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= 1.246719
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171897 4.677554
|
|||
|
2 0.902782 24.565958
|
|||
|
3 1.246722 33.925041
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.847359986138258
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1578 % / 1.2940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.986326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.083933 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198543
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.6102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5837 % / 89.8061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.124308 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.248093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.914455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058686
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.5724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6653 % / 89.7623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.068909 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.122954 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.254618 |
|
|||
|
| 5 7 | 3 1 | 16 | | 0.074275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.899289 |
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.194835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190187
|
|||
|
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= 0.902782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172227 4.686522
|
|||
|
2 0.911686 24.808238
|
|||
|
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= 0.911686
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172221 4.686369
|
|||
|
2 0.911474 24.802471
|
|||
|
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= 0.911474
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172221 4.686370
|
|||
|
2 0.911479 24.802605
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.182603359757451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 1.2734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3003
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.986448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.082949 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198564
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.7119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5938 % / 89.6943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | -0.125558 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.247865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.912513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191090
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.172221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172858 4.703706
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.172858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.172858 4.703706
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.921224326216134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1564 % / 1.2391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 14 | | 0.986653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.081287 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023627
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.530817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4394713820 11.9586246239
|
|||
|
2 0.9275719996 25.2405180622
|
|||
|
3 1.5263596777 41.5343596317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.654610962208864
|
|||
|
@@ 4 2 -198.166510344618416
|
|||
|
@@ 4 3 -197.567722666501908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.004354 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004354 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.012563 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.005798 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.012563 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.005798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.928279 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.348710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004133
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1140 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0338
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.020667 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.007099 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.020667 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.007099 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.009259 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.009259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.344278 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.925307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.5344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.542436 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.542436 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.443054 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.443054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.028320 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.028320 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.054029 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.054029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027512
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.526360
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.439623 11.962759
|
|||
|
2 0.927878 25.248857
|
|||
|
3 1.526365 41.534491
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.567717836786557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.004352 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004352 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.012562 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.005797 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.012562 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.005797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.928212 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.348889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004133
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1141 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0338
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.020682 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.007099 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.020682 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.007099 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.009264 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.009264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.344448 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.925231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.5345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.542436 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.542436 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.443054 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.443054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.028320 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.028320 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.054029 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.054029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027512
|
|||
|
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= 0.927878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456955 12.434389
|
|||
|
2 0.961977 26.176728
|
|||
|
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= 0.961977
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456103 12.411207
|
|||
|
2 0.960345 26.132320
|
|||
|
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= 0.960345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.456145 12.412326
|
|||
|
2 0.960424 26.134469
|
|||
|
|
|||
|
Converged root to diff. -0.000079 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.133658235482216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0446 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.004552 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004552 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.012864 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.005769 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.012864 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.005769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.921247 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.366556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004224
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.022715 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.022715 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.010958 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.010958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.360635 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.917228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007454
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199861
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.456145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.467501 12.721363
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.467501
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.467272 12.715106
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.467272
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.467276 12.715233
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.626806119230281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.004679 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.004679 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.013059 |
|
|||
|
| 6 7 | 2 1 | 11 | | 0.005756 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.013059 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.005756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.917129 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.376562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004284
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199954
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.468383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4149149990 11.2904114526
|
|||
|
2 0.8573412995 23.3294434984
|
|||
|
3 1.4635499585 39.8252202318
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.679167345160664
|
|||
|
@@ 4 2 -198.236741044720361
|
|||
|
@@ 4 3 -197.630532385650639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1647 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0569 % / 99.7784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 10 | | -0.025177 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.011890 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.025177 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.011890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.953069 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.269610 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 99.5436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0620
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.038834 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.014092 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.038834 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.014092 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.013920 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.013920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.264867 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.8252 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.532717 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.532717 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.461322 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.461322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.028120 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.028120 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.023568 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.023568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016151
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.463550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415101 11.295469
|
|||
|
2 0.857651 23.337870
|
|||
|
3 1.463555 39.825350
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.630527622209030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1647 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0569 % / 99.7783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 10 | | -0.025184 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.011891 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.025184 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.011891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.952994 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.269868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3837 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 99.5431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0621
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.038856 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.014092 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.038856 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.014092 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.013937 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.013937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.265114 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.8253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3479 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0723 % / 0.5798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.532717 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.532717 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.461322 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.461322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.028120 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.028120 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.023568 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.023568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016151
|
|||
|
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= 0.857651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.434615 11.826485
|
|||
|
2 0.890109 24.221106
|
|||
|
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= 0.890109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433726 11.802285
|
|||
|
2 0.888641 24.181154
|
|||
|
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= 0.888641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433767 11.803387
|
|||
|
2 0.888708 24.182968
|
|||
|
|
|||
|
Converged root to diff. -0.000067 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.205374584452386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0567 % / 99.7700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 10 | | -0.025928 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.011841 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.025928 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.011841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.945641 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.293836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4621 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0733 % / 99.4646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.042395 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.014216 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.042395 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.014216 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.017105 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.017105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.287511 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.941289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013596
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199537
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.433767
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.445052 12.110471
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.445052
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.444799 12.103599
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.444799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.444805 12.103753
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.649277602435944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0565 % / 99.7651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 10 | | -0.026350 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.011820 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.026350 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.011820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.941601 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.306159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199821
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.099930
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6415861259 17.4584465751
|
|||
|
2 0.8698134322 23.6688274935
|
|||
|
3 0.9212443623 25.0683342925
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.452496218291486
|
|||
|
@@ 5 2 -198.224268912011098
|
|||
|
@@ 5 3 -198.172837981919741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.946975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049125 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149695 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.064976 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.064976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.020559 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.020559 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.013342 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.013342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.696367 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.696367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.6363 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.3637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.201870 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.057656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669033 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.669033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195309
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.921244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642640 17.487118
|
|||
|
2 0.879827 23.941319
|
|||
|
3 0.930027 25.307315
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.930027
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642592 17.485815
|
|||
|
2 0.879360 23.928594
|
|||
|
3 0.929617 25.296166
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.929617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642594 17.485876
|
|||
|
2 0.879382 23.929191
|
|||
|
3 0.929636 25.296689
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.164446100148297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.946926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049346 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149667 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.063792 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.063792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.021294 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.021294 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.013642 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.013642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.696014 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.696014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.7558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.2442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | -0.205332 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.054520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668297 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195186
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.879382
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642871 17.493415
|
|||
|
2 0.882025 24.001129
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.882025
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642857 17.493033
|
|||
|
2 0.881888 23.997384
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.881888
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.642858 17.493053
|
|||
|
2 0.881895 23.997579
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.212187498037167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9126 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.946914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049399 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149658 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.063500 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.063500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9976 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.021476 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.021476 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.013714 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.013714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695920 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199859
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.642858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.644080 17.526315
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.644080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.644073 17.526119
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.450009290747403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9473 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.946858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049634 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.149585 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.062169 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.062169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044956
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.223060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3444811274 9.3738083097
|
|||
|
2 0.5316755535 14.4676277612
|
|||
|
3 1.2189075683 33.1681621563
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.749601216811357
|
|||
|
@@ 5 2 -198.562406790675738
|
|||
|
@@ 5 3 -197.875174775915212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4926 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0990 % / 0.4083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0033
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.989436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015797 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6093 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0564 % / 99.3343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.024064 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.024064 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.023605 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.058962 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.016397 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.016397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699581 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.1682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1291 % / 2.4583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.246107 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.246107 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.896316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.123912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032170
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.218908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344486 9.373952
|
|||
|
2 0.531762 14.469985
|
|||
|
3 1.218907 33.168137
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.875175718640946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4926 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0990 % / 0.4083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.989436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015797 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0564 % / 99.3346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.024067 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.024067 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.023613 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.058936 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.016396 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.016396 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699582 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.1681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1291 % / 2.4583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | -0.246107 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.246107 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.896316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.123912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032170
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.531762
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345346 9.397332
|
|||
|
2 0.544418 14.814370
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.544418
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345334 9.397008
|
|||
|
2 0.544211 14.808740
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.544211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345334 9.397013
|
|||
|
2 0.544215 14.808831
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.549867790052474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0987 % / 0.4033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.989462 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015717 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0558 % / 99.3607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0766
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.024818 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.024818 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.024565 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.055564 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.016601 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.016601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699702 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.699702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015277
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199416
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.345334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345542 9.402686
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.345542
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345542 9.402681
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.748540178500008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0986 % / 0.4024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.989466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.015698 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199498
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014157
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.492075
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3663434820 9.9687132420
|
|||
|
2 0.8139061192 22.1475121215
|
|||
|
3 1.3774583931 37.4825495681
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.727738862152961
|
|||
|
@@ 6 2 -198.280176224929221
|
|||
|
@@ 6 3 -197.716623951061763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2164
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.907089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.376463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182303
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.8644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.1356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.347225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.8308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.151226 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.059613 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.063294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.633383 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.722609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196805
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.377458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366690 9.978135
|
|||
|
2 0.817316 22.240301
|
|||
|
3 1.380080 37.553888
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.380080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366682 9.977934
|
|||
|
2 0.817239 22.238204
|
|||
|
3 1.380021 37.552290
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.714061055315881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.2970 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.7030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2331
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.908251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.373738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182534
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.7991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.2009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.346164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071552
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.2236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.7764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.152764 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.059877 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.063610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.633987 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.721576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196750
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.817239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368208 10.019440
|
|||
|
2 0.831384 22.623097
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.831384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368172 10.018457
|
|||
|
2 0.831073 22.614645
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.831073
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368172 10.018476
|
|||
|
2 0.831080 22.614835
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.263002440101019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.1312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.8688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.912828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.362773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.5102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.4898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.341463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.906390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187072
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.368172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.369240 10.047534
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.369240
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.369238 10.047475
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.724844434689373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.6545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.3455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.915686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.355739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078347
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.456956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3418096855 9.3011146798
|
|||
|
2 0.7313101812 19.8999623176
|
|||
|
3 1.3946230177 37.9496227627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.752272658636798
|
|||
|
@@ 6 2 -198.362772162960397
|
|||
|
@@ 6 3 -197.699459326472294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1265 % / 3.0282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.978093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.155928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1873 % / 74.2644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.131419 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.468734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.839745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.2733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7779 % / 84.9487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | -0.142420 |
|
|||
|
| 1 6 | 2 1 | 15 | | 0.234129 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.237957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.491981 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.748311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075560
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185177
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.394623
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341922 9.304162
|
|||
|
2 0.733353 19.955553
|
|||
|
3 1.396126 37.990510
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.396126
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341921 9.304140
|
|||
|
2 0.733306 19.954266
|
|||
|
3 1.396095 37.989672
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.697987546071033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1265 % / 3.0019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.978231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.155110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1902 % / 74.3018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.131778 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.468113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.839820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5257 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7789 % / 84.6954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 14 | | -0.144650 |
|
|||
|
| 1 6 | 2 1 | 15 | | 0.235710 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.240257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.493149 |
|
|||
|
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.745666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076225
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184905
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.733306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.343010 9.333774
|
|||
|
2 0.751368 20.445768
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.751368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342988 9.333184
|
|||
|
2 0.750950 20.434395
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.750950
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342988 9.333191
|
|||
|
2 0.750960 20.434654
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.343122596920097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1270 % / 2.7857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.979363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.148225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2137 % / 74.6931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 15 | | -0.134962 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.461957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.840906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.098170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.174249
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.342988
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.343571 9.349054
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.343571
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.343572 9.349062
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.750510613387263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1273 % / 2.6889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 5 | | 0.979871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.145040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033563
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.492075
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3663434820 9.9687132420
|
|||
|
2 0.8139061192 22.1475121215
|
|||
|
3 1.3774583931 37.4825495681
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.727738862152961
|
|||
|
@@ 7 2 -198.280176224929221
|
|||
|
@@ 7 3 -197.716623951061763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2164
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.907089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.376463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182303
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.8644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.1356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.347225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.4825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.8308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1809
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.151226 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.059613 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.063294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.633383 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.722609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196805
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.377458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366690 9.978135
|
|||
|
2 0.817316 22.240301
|
|||
|
3 1.380080 37.553888
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.380080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366682 9.977934
|
|||
|
2 0.817239 22.238204
|
|||
|
3 1.380021 37.552290
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.714061055315881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.2970 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.7030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2331
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.908251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.373738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182534
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.7991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.2009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.346164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071552
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.2236 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.7764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.152764 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.059877 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.063610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.633987 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.721576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196750
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.817239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368208 10.019440
|
|||
|
2 0.831384 22.623097
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.831384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368172 10.018457
|
|||
|
2 0.831073 22.614645
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.831073
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.368172 10.018476
|
|||
|
2 0.831080 22.614835
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.263002440101019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.1312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.8688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.912828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.362773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.5102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.4898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.341463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.906390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187072
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.368172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.369240 10.047534
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.369240
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.369238 10.047475
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.724844434689373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.6545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.3455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.915686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.355739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078347
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.456956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3418096855 9.3011146798
|
|||
|
2 0.7313101812 19.8999623176
|
|||
|
3 1.3946230177 37.9496227627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.752272658636798
|
|||
|
@@ 7 2 -198.362772162960397
|
|||
|
@@ 7 3 -197.699459326472322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1265 % / 3.0282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.978093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.155928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1873 % / 74.2644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.131419 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.468734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.839745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.2733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7779 % / 84.9487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | -0.142420 |
|
|||
|
| 1 7 | 2 1 | 16 | | 0.234129 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.237957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.491981 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.748311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075560
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185177
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.394623
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341922 9.304162
|
|||
|
2 0.733353 19.955553
|
|||
|
3 1.396126 37.990510
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.396126
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341921 9.304140
|
|||
|
2 0.733306 19.954266
|
|||
|
3 1.396095 37.989672
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.697987546071033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1265 % / 3.0019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.978231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.155110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1902 % / 74.3018 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.131778 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.468113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.839820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5257 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7789 % / 84.6954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 15 | | -0.144650 |
|
|||
|
| 1 7 | 2 1 | 16 | | 0.235710 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.240257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.493149 |
|
|||
|
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.745666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076225
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184905
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.733306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.343010 9.333774
|
|||
|
2 0.751368 20.445768
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.751368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342988 9.333184
|
|||
|
2 0.750950 20.434395
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.750950
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342988 9.333191
|
|||
|
2 0.750960 20.434654
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.343122596920125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1270 % / 2.7857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.979363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.148225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.0932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2137 % / 74.6931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 16 | | -0.134962 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.461957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.840906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.098170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.174249
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.342988
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.343571 9.349054
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.343571
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.343572 9.349062
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.750510613387263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1273 % / 2.6889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 6 | | 0.979871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.145040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033563
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.391819
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5207005199 14.1689819054
|
|||
|
2 0.8508342121 23.1523766441
|
|||
|
3 1.3898418903 37.8195216692
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.573381824268466
|
|||
|
@@ 8 2 -198.243248132085199
|
|||
|
@@ 8 3 -197.704240453831176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0485 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.011597 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.004482 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.011597 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.004482 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.008386 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.008386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701832 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701832 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.019140 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.019140 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.012780 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.012780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697045 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1416 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.685217 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.685217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.051694 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.087279 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087279 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.051694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196104
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039286
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.389842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520746 14.170211
|
|||
|
2 0.850976 23.156234
|
|||
|
3 1.389840 37.819468
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.704242436813132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0485 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9515 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0220
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.011598 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.004482 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.011598 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.004482 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.008386 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.008386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701832 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701832 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004406
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0343
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.019140 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.019140 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.012780 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.012780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697045 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1416 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.685217 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.685217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.051694 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.087279 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087279 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.051694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196104
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039286
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.850976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531806 14.471164
|
|||
|
2 0.883487 24.040910
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.883487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531201 14.454713
|
|||
|
2 0.881812 23.995333
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.881812
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.531232 14.455566
|
|||
|
2 0.881900 23.997708
|
|||
|
|
|||
|
Converged root to diff. -0.000087 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.212182764654813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0503 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.011909 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.004490 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.011909 |
|
|||
|
| 3 6 | 2 1 | 9 | | -0.004490 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.008485 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.008485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701851 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004488
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1416 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.021499 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.021499 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.013712 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.013712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695927 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199858
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.531232
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537388 14.623077
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.537388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537287 14.620318
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.537287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537289 14.620364
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.556793842842126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.012070 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.012070 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.008549 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.008549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.701860 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.701860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.348956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5257637501 14.3067594082
|
|||
|
2 0.7586789050 20.6447031755
|
|||
|
3 1.3466391460 36.6439151950
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.568318594050680
|
|||
|
@@ 8 2 -198.335403439186820
|
|||
|
@@ 8 3 -197.747443198135556
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1962 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0569 % / 99.7469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.023390 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.009171 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.023390 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.009171 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.016684 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.016684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701119 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0749 % / 99.5580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.032951 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.032951 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.023228 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.023228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.696197 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.696197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012117
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3571 % / 0.8544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.685491 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.685491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040834 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040834 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031491 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022014
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.346639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.525815 14.308155
|
|||
|
2 0.758847 20.649276
|
|||
|
3 1.346636 36.643828
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.747446420203232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1963 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0569 % / 99.7468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0443
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.023393 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.009171 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.023393 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.009171 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.016683 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.016683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701119 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0749 % / 99.5578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.032960 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.032960 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.023233 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.023233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.696192 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.696192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012120
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3571 % / 0.8544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.685491 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.685491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040834 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040834 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.031491 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.031491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022014
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.758847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537451 14.624789
|
|||
|
2 0.794441 21.617844
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.794441
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536816 14.607511
|
|||
|
2 0.792624 21.568404
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.792624
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536849 14.608395
|
|||
|
2 0.792718 21.570943
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.301364756647644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0564 % / 99.7397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.024027 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.009194 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.024027 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.009194 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.016895 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.016895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701121 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009030
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0750 % / 99.4781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.037290 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.037290 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.025068 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.025068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694792 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.694792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013370
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199553
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536849
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.541231 14.727650
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.541231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.541159 14.725699
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.552922864460697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0563 % / 99.7373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | 0.024229 |
|
|||
|
| 2 7 | 2 1 | 11 | | 0.009205 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.024229 |
|
|||
|
| 3 6 | 2 1 | 9 | | 0.009205 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.016983 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.016983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701121 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009088
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199793
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6897593141
|
|||
|
Total MP2 energy: -199.0787154253
|
|||
|
Total CC2 energy: -199.0827985838
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0584236 | 28.80117 | 232297.130 | 93.26 |
|
|||
|
| ^1Ag | 2 | 1.5543979 | 42.29732 | 341150.894 | 98.02 |
|
|||
|
| ^1Ag | 3 | 1.5734808 | 42.81659 | 345339.115 | 90.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9576666 | 26.05943 | 210183.516 | 99.00 |
|
|||
|
| ^3Ag | 2 | 1.3937260 | 37.92521 | 305887.494 | 99.80 |
|
|||
|
| ^3Ag | 3 | 1.4777260 | 40.21097 | 324323.359 | 99.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2301986 | 6.26402 | 50522.753 | 96.59 |
|
|||
|
| ^1B3u | 2 | 1.3763836 | 37.45330 | 302081.284 | 94.90 |
|
|||
|
| ^1B3u | 3 | 1.6438425 | 44.73123 | 360781.716 | 97.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1757433 | 4.78222 | 38571.192 | 99.05 |
|
|||
|
| ^3B3u | 2 | 1.3470075 | 36.65394 | 295633.976 | 98.38 |
|
|||
|
| ^3B3u | 3 | 1.6200392 | 44.08351 | 355557.502 | 99.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2301986 | 6.26402 | 50522.753 | 96.59 |
|
|||
|
| ^1B2u | 2 | 1.3763836 | 37.45330 | 302081.284 | 94.90 |
|
|||
|
| ^1B2u | 3 | 1.6438425 | 44.73123 | 360781.716 | 97.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1757433 | 4.78222 | 38571.192 | 99.05 |
|
|||
|
| ^3B2u | 2 | 1.3470075 | 36.65394 | 295633.976 | 98.38 |
|
|||
|
| ^3B2u | 3 | 1.6200392 | 44.08351 | 355557.502 | 99.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.5389417 | 41.87673 | 337758.666 | 98.99 |
|
|||
|
| ^1B1g | 2 | 1.5543980 | 42.29732 | 341150.935 | 97.03 |
|
|||
|
| ^1B1g | 3 | 1.5767188 | 42.90470 | 346049.781 | 86.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.4777260 | 40.21097 | 324323.365 | 99.74 |
|
|||
|
| ^3B1g | 2 | 1.5381488 | 41.85516 | 337584.639 | 99.28 |
|
|||
|
| ^3B1g | 3 | 1.5787439 | 42.95981 | 346494.225 | 96.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6591687 | 17.93689 | 144670.809 | 97.21 |
|
|||
|
| ^1B1u | 2 | 1.3446463 | 36.58969 | 295115.750 | 90.47 |
|
|||
|
| ^1B1u | 3 | 1.3919693 | 37.87741 | 305501.947 | 96.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3533107 | 9.61407 | 77542.733 | 99.60 |
|
|||
|
| ^3B1u | 2 | 1.2358530 | 33.62927 | 271238.370 | 99.08 |
|
|||
|
| ^3B1u | 3 | 1.2998939 | 35.37191 | 285293.729 | 99.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3972830 | 10.81062 | 87193.538 | 95.26 |
|
|||
|
| ^1B2g | 2 | 1.5246478 | 41.48778 | 334621.522 | 96.34 |
|
|||
|
| ^1B2g | 3 | 1.5710726 | 42.75106 | 344810.574 | 90.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3558772 | 9.68391 | 78106.010 | 98.86 |
|
|||
|
| ^3B2g | 2 | 1.4697547 | 39.99406 | 322573.863 | 99.25 |
|
|||
|
| ^3B2g | 3 | 1.5672771 | 42.64778 | 343977.557 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3972830 | 10.81062 | 87193.538 | 95.26 |
|
|||
|
| ^1B3g | 2 | 1.5246478 | 41.48778 | 334621.522 | 96.34 |
|
|||
|
| ^1B3g | 3 | 1.5710726 | 42.75106 | 344810.574 | 90.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3558772 | 9.68391 | 78106.010 | 98.86 |
|
|||
|
| ^3B3g | 2 | 1.4697547 | 39.99406 | 322573.863 | 99.25 |
|
|||
|
| ^3B3g | 3 | 1.5672771 | 42.64778 | 343977.557 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.3845056 | 37.67431 | 303863.843 | 96.60 |
|
|||
|
| ^1Au | 2 | 1.3919708 | 37.87745 | 305502.270 | 96.37 |
|
|||
|
| ^1Au | 3 | 1.7350005 | 47.21176 | 380788.587 | 92.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.3450485 | 36.60063 | 295204.029 | 98.84 |
|
|||
|
| ^3Au | 2 | 1.3849161 | 37.68548 | 303953.954 | 98.55 |
|
|||
|
| ^3Au | 3 | 1.7115381 | 46.57332 | 375639.194 | 96.83 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0243749694
|
|||
|
2 ^1Ag -197.5284007243
|
|||
|
3 ^1Ag -197.5093177874
|
|||
|
1 ^3Ag -198.1251320108
|
|||
|
2 ^3Ag -197.6890725997
|
|||
|
3 ^3Ag -197.6050726142
|
|||
|
1 ^1B3u -198.8525999800
|
|||
|
2 ^1B3u -197.7064149664
|
|||
|
3 ^1B3u -197.4389561183
|
|||
|
1 ^3B3u -198.9070552997
|
|||
|
2 ^3B3u -197.7357910631
|
|||
|
3 ^3B3u -197.4627593889
|
|||
|
1 ^1B2u -198.8525999800
|
|||
|
2 ^1B2u -197.7064149664
|
|||
|
3 ^1B2u -197.4389561183
|
|||
|
1 ^3B2u -198.9070552997
|
|||
|
2 ^3B2u -197.7357910631
|
|||
|
3 ^3B2u -197.4627593889
|
|||
|
1 ^1B1g -197.5438568525
|
|||
|
2 ^1B1g -197.5284005394
|
|||
|
3 ^1B1g -197.5060797513
|
|||
|
1 ^3B1g -197.6050725905
|
|||
|
2 ^3B1g -197.5446497776
|
|||
|
3 ^3B1g -197.5040547166
|
|||
|
1 ^1B1u -198.4236298708
|
|||
|
2 ^1B1u -197.7381522765
|
|||
|
3 ^1B1u -197.6908292815
|
|||
|
1 ^3B1u -198.7294878917
|
|||
|
2 ^3B1u -197.8469456238
|
|||
|
3 ^3B1u -197.7829046959
|
|||
|
1 ^1B2g -198.6855155900
|
|||
|
2 ^1B2g -197.5581507346
|
|||
|
3 ^1B2g -197.5117259939
|
|||
|
1 ^3B2g -198.7269214151
|
|||
|
2 ^3B2g -197.6130439088
|
|||
|
3 ^3B2g -197.5155214991
|
|||
|
1 ^1B3g -198.6855155900
|
|||
|
2 ^1B3g -197.5581507346
|
|||
|
3 ^1B3g -197.5117259939
|
|||
|
1 ^3B3g -198.7269214151
|
|||
|
2 ^3B3g -197.6130439088
|
|||
|
3 ^3B3g -197.5155214991
|
|||
|
1 ^1Au -197.6982930314
|
|||
|
2 ^1Au -197.6908278096
|
|||
|
3 ^1Au -197.3477981062
|
|||
|
1 ^3Au -197.7377500459
|
|||
|
2 ^3Au -197.6978824536
|
|||
|
3 ^3Au -197.3712604679
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6897593141
|
|||
|
Total RSTAR energy: -199.0827985838
|
|||
|
Total CCSD energy: -199.0864837696
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5770962 | 15.70359 | 126657.970 | 0.12 |
|
|||
|
| ^1Ag | 2 | 0.5858209 | 15.94100 | 128572.825 | 0.77 |
|
|||
|
| ^1Ag | 3 | 0.9766590 | 26.57624 | 214351.864 | 72.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9481078 | 25.79933 | 208085.608 | 98.65 |
|
|||
|
| ^3Ag | 2 | 1.3840713 | 37.66249 | 303768.526 | 99.57 |
|
|||
|
| ^3Ag | 3 | 1.4683809 | 39.95668 | 322272.351 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2262834 | 6.15748 | 49663.465 | 94.71 |
|
|||
|
| ^1B3u | 2 | 1.0751982 | 29.25763 | 235978.731 | 4.09 |
|
|||
|
| ^1B3u | 3 | 1.3739736 | 37.38772 | 301552.337 | 91.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1728911 | 4.70461 | 37945.207 | 98.80 |
|
|||
|
| ^3B3u | 2 | 1.0261073 | 27.92180 | 225204.510 | 9.55 |
|
|||
|
| ^3B3u | 3 | 1.3408184 | 36.48552 | 294275.618 | 96.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2262834 | 6.15748 | 49663.465 | 94.71 |
|
|||
|
| ^1B2u | 2 | 1.0751982 | 29.25763 | 235978.731 | 4.09 |
|
|||
|
| ^1B2u | 3 | 1.3739736 | 37.38772 | 301552.337 | 91.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1728911 | 4.70461 | 37945.207 | 98.80 |
|
|||
|
| ^3B2u | 2 | 1.0261073 | 27.92180 | 225204.510 | 9.55 |
|
|||
|
| ^3B2u | 3 | 1.3408184 | 36.48552 | 294275.618 | 96.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5770956 | 15.70357 | 126657.853 | 0.06 |
|
|||
|
| ^1B1g | 2 | 1.1504465 | 31.30524 | 252493.824 | 0.41 |
|
|||
|
| ^1B1g | 3 | 1.5308173 | 41.65566 | 335975.552 | 98.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5605177 | 15.25246 | 123019.416 | 0.23 |
|
|||
|
| ^3B1g | 2 | 1.0734997 | 29.21141 | 235605.952 | 1.27 |
|
|||
|
| ^3B1g | 3 | 1.4683831 | 39.95674 | 322272.846 | 99.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6562888 | 17.85853 | 144038.745 | 95.51 |
|
|||
|
| ^1B1u | 2 | 1.0828525 | 29.46592 | 237658.656 | 0.48 |
|
|||
|
| ^1B1u | 3 | 1.0999302 | 29.93062 | 241406.784 | 11.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3450545 | 9.38941 | 75730.707 | 99.53 |
|
|||
|
| ^3B1u | 2 | 0.6422946 | 17.47773 | 140967.376 | 0.53 |
|
|||
|
| ^3B1u | 3 | 1.2230600 | 33.28116 | 268430.646 | 98.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3774469 | 10.27085 | 82840.024 | 89.06 |
|
|||
|
| ^1B2g | 2 | 0.9387958 | 25.54593 | 206041.855 | 9.83 |
|
|||
|
| ^1B2g | 3 | 1.4920752 | 40.60143 | 327472.651 | 9.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3473889 | 9.45293 | 76243.043 | 98.02 |
|
|||
|
| ^3B2g | 2 | 0.8643375 | 23.51982 | 189700.163 | 19.90 |
|
|||
|
| ^3B2g | 3 | 1.4569564 | 39.64580 | 319764.966 | 98.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3774469 | 10.27085 | 82840.024 | 89.06 |
|
|||
|
| ^1B3g | 2 | 0.9387958 | 25.54593 | 206041.855 | 9.83 |
|
|||
|
| ^1B3g | 3 | 1.4920752 | 40.60143 | 327472.651 | 9.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3473889 | 9.45293 | 76243.043 | 98.02 |
|
|||
|
| ^3B3g | 2 | 0.8643375 | 23.51982 | 189700.163 | 19.90 |
|
|||
|
| ^3B3g | 3 | 1.4569564 | 39.64580 | 319764.966 | 98.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.6361853 | 17.31148 | 139626.529 | 0.07 |
|
|||
|
| ^1Au | 2 | 1.0828525 | 29.46592 | 237658.656 | 0.48 |
|
|||
|
| ^1Au | 3 | 1.3918191 | 37.87333 | 305468.991 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.6396835 | 17.40667 | 140394.294 | 0.27 |
|
|||
|
| ^3Au | 2 | 0.9939177 | 27.04588 | 218139.724 | 1.36 |
|
|||
|
| ^3Au | 3 | 1.3489564 | 36.70697 | 296061.709 | 99.03 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.5093875917
|
|||
|
2 ^1Ag -198.5006628711
|
|||
|
3 ^1Ag -198.1098248047
|
|||
|
1 ^3Ag -198.1383759693
|
|||
|
2 ^3Ag -197.7024125130
|
|||
|
3 ^3Ag -197.6181028818
|
|||
|
1 ^1B3u -198.8602003705
|
|||
|
2 ^1B3u -198.0112855483
|
|||
|
3 ^1B3u -197.7125102141
|
|||
|
1 ^3B3u -198.9135926851
|
|||
|
2 ^3B3u -198.0603765123
|
|||
|
3 ^3B3u -197.7456653849
|
|||
|
1 ^1B2u -198.8602003705
|
|||
|
2 ^1B2u -198.0112855483
|
|||
|
3 ^1B2u -197.7125102141
|
|||
|
1 ^3B2u -198.9135926851
|
|||
|
2 ^3B2u -198.0603765123
|
|||
|
3 ^3B2u -197.7456653849
|
|||
|
1 ^1B1g -198.5093881240
|
|||
|
2 ^1B1g -197.9360372478
|
|||
|
3 ^1B1g -197.5556665020
|
|||
|
1 ^3B1g -198.5259660625
|
|||
|
2 ^3B1g -198.0129840551
|
|||
|
3 ^3B1g -197.6181006289
|
|||
|
1 ^1B1u -198.4301949519
|
|||
|
2 ^1B1u -198.0036312463
|
|||
|
3 ^1B1u -197.9865535209
|
|||
|
1 ^3B1u -198.7414292770
|
|||
|
2 ^3B1u -198.4441891391
|
|||
|
3 ^3B1u -197.8634237437
|
|||
|
1 ^1B2g -198.7090368436
|
|||
|
2 ^1B2g -198.1476879934
|
|||
|
3 ^1B2g -197.5944085716
|
|||
|
1 ^3B2g -198.7390949002
|
|||
|
2 ^3B2g -198.2221462207
|
|||
|
3 ^3B2g -197.6295273671
|
|||
|
1 ^1B3g -198.7090368436
|
|||
|
2 ^1B3g -198.1476879934
|
|||
|
3 ^1B3g -197.5944085716
|
|||
|
1 ^3B3g -198.7390949002
|
|||
|
2 ^3B3g -198.2221462207
|
|||
|
3 ^3B3g -197.6295273671
|
|||
|
1 ^1Au -198.4502984890
|
|||
|
2 ^1Au -198.0036312464
|
|||
|
3 ^1Au -197.6946646254
|
|||
|
1 ^3Au -198.4468002921
|
|||
|
2 ^3Au -198.0925660460
|
|||
|
3 ^3Au -197.7375273571
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6897593141
|
|||
|
Total RSTAR energy: -199.0864837696
|
|||
|
Total CC3 energy: -199.0940823442
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.4672772 | 12.71526 | 102555.486 | 0.09 |
|
|||
|
| ^1Ag | 2 | 0.4812181 | 13.09461 | 105615.167 | 0.56 |
|
|||
|
| ^1Ag | 3 | 0.9118229 | 24.81196 | 200121.999 | 49.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9474767 | 25.78215 | 207947.102 | 98.47 |
|
|||
|
| ^3Ag | 2 | 1.3803989 | 37.56257 | 302962.547 | 99.45 |
|
|||
|
| ^3Ag | 3 | 1.4635547 | 39.82535 | 321213.121 | 99.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2247397 | 6.11548 | 49324.671 | 93.62 |
|
|||
|
| ^1B3u | 2 | 0.9611020 | 26.15292 | 210937.514 | 4.06 |
|
|||
|
| ^1B3u | 3 | 1.3498888 | 36.73234 | 296266.348 | 30.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1728580 | 4.70371 | 37937.949 | 98.60 |
|
|||
|
| ^3B3u | 2 | 0.9114790 | 24.80260 | 200046.512 | 8.71 |
|
|||
|
| ^3B3u | 3 | 1.2467224 | 33.92504 | 273623.927 | 9.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2247397 | 6.11548 | 49324.671 | 93.62 |
|
|||
|
| ^1B2u | 2 | 0.9611020 | 26.15292 | 210937.514 | 4.06 |
|
|||
|
| ^1B2u | 3 | 1.3498888 | 36.73234 | 296266.348 | 30.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1728580 | 4.70371 | 37937.949 | 98.60 |
|
|||
|
| ^3B2u | 2 | 0.9114790 | 24.80260 | 200046.512 | 8.71 |
|
|||
|
| ^3B2u | 3 | 1.2467224 | 33.92504 | 273623.927 | 9.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.4672762 | 12.71523 | 102555.276 | 0.05 |
|
|||
|
| ^1B1g | 2 | 0.9604241 | 26.13447 | 210788.725 | 0.14 |
|
|||
|
| ^1B1g | 3 | 1.5263645 | 41.53449 | 334998.284 | 98.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.4448047 | 12.10375 | 97623.356 | 0.18 |
|
|||
|
| ^3B1g | 2 | 0.8887078 | 24.18297 | 195048.806 | 0.46 |
|
|||
|
| ^3B1g | 3 | 1.4635547 | 39.82535 | 321213.130 | 99.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6440731 | 17.52612 | 141357.695 | 94.95 |
|
|||
|
| ^1B1u | 2 | 0.8818948 | 23.99758 | 193553.544 | 0.14 |
|
|||
|
| ^1B1u | 3 | 0.9296362 | 25.29669 | 204031.570 | 4.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3455422 | 9.40268 | 75837.739 | 99.50 |
|
|||
|
| ^3B1u | 2 | 0.5442146 | 14.80883 | 119441.288 | 0.58 |
|
|||
|
| ^3B1u | 3 | 1.2189066 | 33.16814 | 267519.080 | 97.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3692379 | 10.04747 | 81038.353 | 84.65 |
|
|||
|
| ^1B2g | 2 | 0.8310799 | 22.61483 | 182400.954 | 12.51 |
|
|||
|
| ^1B2g | 3 | 1.3800213 | 37.55229 | 302879.661 | 3.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3435717 | 9.34906 | 75405.278 | 97.18 |
|
|||
|
| ^3B2g | 2 | 0.7509597 | 20.43465 | 164816.612 | 24.09 |
|
|||
|
| ^3B2g | 3 | 1.3960948 | 37.98967 | 306407.388 | 14.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3692379 | 10.04747 | 81038.353 | 84.65 |
|
|||
|
| ^1B3g | 2 | 0.8310799 | 22.61483 | 182400.954 | 12.51 |
|
|||
|
| ^1B3g | 3 | 1.3800213 | 37.55229 | 302879.661 | 3.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3435717 | 9.34906 | 75405.278 | 97.18 |
|
|||
|
| ^3B3g | 2 | 0.7509597 | 20.43465 | 164816.612 | 24.09 |
|
|||
|
| ^3B3g | 3 | 1.3960948 | 37.98967 | 306407.388 | 14.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5372885 | 14.62036 | 117921.195 | 0.05 |
|
|||
|
| ^1Au | 2 | 0.8818996 | 23.99771 | 193554.583 | 0.14 |
|
|||
|
| ^1Au | 3 | 1.3898399 | 37.81947 | 305034.599 | 96.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5411595 | 14.72570 | 118770.776 | 0.21 |
|
|||
|
| ^3Au | 2 | 0.7927176 | 21.57094 | 173981.399 | 0.45 |
|
|||
|
| ^3Au | 3 | 1.3466359 | 36.64383 | 295552.420 | 98.79 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.6268051623
|
|||
|
2 ^1Ag -198.6128642299
|
|||
|
3 ^1Ag -198.1822594151
|
|||
|
1 ^3Ag -198.1466056243
|
|||
|
2 ^3Ag -197.7136833981
|
|||
|
3 ^3Ag -197.6305276626
|
|||
|
1 ^1B3u -198.8693426056
|
|||
|
2 ^1B3u -198.1329803062
|
|||
|
3 ^1B3u -197.7441935243
|
|||
|
1 ^3B3u -198.9212243262
|
|||
|
2 ^3B3u -198.1826033598
|
|||
|
3 ^3B3u -197.8473599861
|
|||
|
1 ^1B2u -198.8693426056
|
|||
|
2 ^1B2u -198.1329803062
|
|||
|
3 ^1B2u -197.7441935243
|
|||
|
1 ^3B2u -198.9212243262
|
|||
|
2 ^3B2u -198.1826033598
|
|||
|
3 ^3B2u -197.8473599861
|
|||
|
1 ^1B1g -198.6268061192
|
|||
|
2 ^1B1g -198.1336582355
|
|||
|
3 ^1B1g -197.5677178368
|
|||
|
1 ^3B1g -198.6492776024
|
|||
|
2 ^3B1g -198.2053745845
|
|||
|
3 ^3B1g -197.6305276222
|
|||
|
1 ^1B1u -198.4500092907
|
|||
|
2 ^1B1u -198.2121874980
|
|||
|
3 ^1B1u -198.1644461001
|
|||
|
1 ^3B1u -198.7485401785
|
|||
|
2 ^3B1u -198.5498677901
|
|||
|
3 ^3B1u -197.8751757186
|
|||
|
1 ^1B2g -198.7248444347
|
|||
|
2 ^1B2g -198.2630024401
|
|||
|
3 ^1B2g -197.7140610553
|
|||
|
1 ^3B2g -198.7505106134
|
|||
|
2 ^3B2g -198.3431225969
|
|||
|
3 ^3B2g -197.6979875461
|
|||
|
1 ^1B3g -198.7248444347
|
|||
|
2 ^1B3g -198.2630024401
|
|||
|
3 ^1B3g -197.7140610553
|
|||
|
1 ^3B3g -198.7505106134
|
|||
|
2 ^3B3g -198.3431225969
|
|||
|
3 ^3B3g -197.6979875461
|
|||
|
1 ^1Au -198.5567938428
|
|||
|
2 ^1Au -198.2121827647
|
|||
|
3 ^1Au -197.7042424368
|
|||
|
1 ^3Au -198.5529228645
|
|||
|
2 ^3Au -198.3013647566
|
|||
|
3 ^3Au -197.7474464202
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1609.238 294.624
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:06:51 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 26 minutes 49 seconds
|
|||
|
Total wall time used in DALTON: 4 minutes 55 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:06:51 2019
|
|||
|
Host name : nazare024.cluster
|