15490 lines
637 KiB
Plaintext
15490 lines
637 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) : Thu Jan 23 20:05:23 2020
|
|||
|
Host name : nazare023.cluster
|
|||
|
|
|||
|
* Work memory size : 1280000000 = 9.537 gigabytes.
|
|||
|
|
|||
|
* Directories for basis set searches:
|
|||
|
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-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-pVQZ
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
AtomTypes=1 Charge=0 Cartesian
|
|||
|
Charge=7.0 Atoms=2
|
|||
|
N 0.0000000 0.0000000000 0.000
|
|||
|
N 0.00000000 0.0000000000 1.000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
*********** 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: 7.00000
|
|||
|
Number of symmetry independent centers: 2
|
|||
|
Number of basis sets to read; 2
|
|||
|
Basis set file used for this atomic type with Z = 7 :
|
|||
|
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
|||
|
|
|||
|
|
|||
|
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
|
|||
|
----------------------------
|
|||
|
7 : 0.00000000 0.00000000 0.50000000 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
|
|||
|
---------------
|
|||
|
|
|||
|
N _1 14.003074
|
|||
|
N _2 14.003074
|
|||
|
|
|||
|
Total mass: 28.006148 amu
|
|||
|
Natural abundance: 99.261 %
|
|||
|
|
|||
|
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-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 0.529177 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 0.529177
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.960630 0.000000 1.000000 0.000000
|
|||
|
IC 1.960630 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 257763.57 MHz ( 8.598067 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 49.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N s 7 + 8
|
|||
|
5 N s 9 + 10
|
|||
|
6 N pz 15 - 16
|
|||
|
7 N pz 21 - 22
|
|||
|
8 N pz 27 - 28
|
|||
|
9 N pz 33 - 34
|
|||
|
10 N dxx 35 + 36
|
|||
|
11 N dyy 41 + 42
|
|||
|
12 N dzz 45 + 46
|
|||
|
13 N dxx 47 + 48
|
|||
|
14 N dyy 53 + 54
|
|||
|
15 N dzz 57 + 58
|
|||
|
16 N dxx 59 + 60
|
|||
|
17 N dyy 65 + 66
|
|||
|
18 N dzz 69 + 70
|
|||
|
19 N fxxz 75 - 76
|
|||
|
20 N fyyz 85 - 86
|
|||
|
21 N fzzz 89 - 90
|
|||
|
22 N fxxz 95 - 96
|
|||
|
23 N fyyz 105 - 106
|
|||
|
24 N fzzz 109 - 110
|
|||
|
25 N g500 111 + 112
|
|||
|
26 N g500 117 + 118
|
|||
|
27 N g500 121 + 122
|
|||
|
28 N g500 131 + 132
|
|||
|
29 N g500 135 + 136
|
|||
|
30 N g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 N px 11 + 12
|
|||
|
32 N px 17 + 18
|
|||
|
33 N px 23 + 24
|
|||
|
34 N px 29 + 30
|
|||
|
35 N dxz 39 - 40
|
|||
|
36 N dxz 51 - 52
|
|||
|
37 N dxz 63 - 64
|
|||
|
38 N fxxx 71 + 72
|
|||
|
39 N fxyy 77 + 78
|
|||
|
40 N fxzz 81 + 82
|
|||
|
41 N fxxx 91 + 92
|
|||
|
42 N fxyy 97 + 98
|
|||
|
43 N fxzz 101 + 102
|
|||
|
44 N g500 115 - 116
|
|||
|
45 N g500 125 - 126
|
|||
|
46 N g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 N py 13 + 14
|
|||
|
48 N py 19 + 20
|
|||
|
49 N py 25 + 26
|
|||
|
50 N py 31 + 32
|
|||
|
51 N dyz 43 - 44
|
|||
|
52 N dyz 55 - 56
|
|||
|
53 N dyz 67 - 68
|
|||
|
54 N fxxy 73 + 74
|
|||
|
55 N fyyy 83 + 84
|
|||
|
56 N fyzz 87 + 88
|
|||
|
57 N fxxy 93 + 94
|
|||
|
58 N fyyy 103 + 104
|
|||
|
59 N fyzz 107 + 108
|
|||
|
60 N g500 119 - 120
|
|||
|
61 N g500 133 - 134
|
|||
|
62 N g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 N dxy 37 + 38
|
|||
|
64 N dxy 49 + 50
|
|||
|
65 N dxy 61 + 62
|
|||
|
66 N fxyz 79 - 80
|
|||
|
67 N fxyz 99 - 100
|
|||
|
68 N g500 113 + 114
|
|||
|
69 N g500 123 + 124
|
|||
|
70 N g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 N s 1 - 2
|
|||
|
72 N s 3 - 4
|
|||
|
73 N s 5 - 6
|
|||
|
74 N s 7 - 8
|
|||
|
75 N s 9 - 10
|
|||
|
76 N pz 15 + 16
|
|||
|
77 N pz 21 + 22
|
|||
|
78 N pz 27 + 28
|
|||
|
79 N pz 33 + 34
|
|||
|
80 N dxx 35 - 36
|
|||
|
81 N dyy 41 - 42
|
|||
|
82 N dzz 45 - 46
|
|||
|
83 N dxx 47 - 48
|
|||
|
84 N dyy 53 - 54
|
|||
|
85 N dzz 57 - 58
|
|||
|
86 N dxx 59 - 60
|
|||
|
87 N dyy 65 - 66
|
|||
|
88 N dzz 69 - 70
|
|||
|
89 N fxxz 75 + 76
|
|||
|
90 N fyyz 85 + 86
|
|||
|
91 N fzzz 89 + 90
|
|||
|
92 N fxxz 95 + 96
|
|||
|
93 N fyyz 105 + 106
|
|||
|
94 N fzzz 109 + 110
|
|||
|
95 N g500 111 - 112
|
|||
|
96 N g500 117 - 118
|
|||
|
97 N g500 121 - 122
|
|||
|
98 N g500 131 - 132
|
|||
|
99 N g500 135 - 136
|
|||
|
100 N g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 N px 11 - 12
|
|||
|
102 N px 17 - 18
|
|||
|
103 N px 23 - 24
|
|||
|
104 N px 29 - 30
|
|||
|
105 N dxz 39 + 40
|
|||
|
106 N dxz 51 + 52
|
|||
|
107 N dxz 63 + 64
|
|||
|
108 N fxxx 71 - 72
|
|||
|
109 N fxyy 77 - 78
|
|||
|
110 N fxzz 81 - 82
|
|||
|
111 N fxxx 91 - 92
|
|||
|
112 N fxyy 97 - 98
|
|||
|
113 N fxzz 101 - 102
|
|||
|
114 N g500 115 + 116
|
|||
|
115 N g500 125 + 126
|
|||
|
116 N g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 N py 13 - 14
|
|||
|
118 N py 19 - 20
|
|||
|
119 N py 25 - 26
|
|||
|
120 N py 31 - 32
|
|||
|
121 N dyz 43 + 44
|
|||
|
122 N dyz 55 + 56
|
|||
|
123 N dyz 67 + 68
|
|||
|
124 N fxxy 73 - 74
|
|||
|
125 N fyyy 83 - 84
|
|||
|
126 N fyzz 87 - 88
|
|||
|
127 N fxxy 93 - 94
|
|||
|
128 N fyyy 103 - 104
|
|||
|
129 N fyzz 107 - 108
|
|||
|
130 N g500 119 + 120
|
|||
|
131 N g500 133 + 134
|
|||
|
132 N g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 N dxy 37 - 38
|
|||
|
134 N dxy 49 - 50
|
|||
|
135 N dxy 61 - 62
|
|||
|
136 N fxyz 79 + 80
|
|||
|
137 N fxyz 99 + 100
|
|||
|
138 N g500 113 - 114
|
|||
|
139 N g500 123 - 124
|
|||
|
140 N g500 127 - 128
|
|||
|
|
|||
|
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: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 2.09 seconds
|
|||
|
Total CPU time used in HERMIT: 2.26 seconds
|
|||
|
Total wall time used in HERMIT: 0.57 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
|
|||
|
-16.348879 -1.433010 -0.191877
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.789252
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.789252
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.543917 -0.747379 -0.012537
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.228148
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.228148
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 20:05:24 2020
|
|||
|
Host name : nazare023.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 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 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.24 seconds
|
|||
|
WALL time used in FORMSUP is 0.18 seconds
|
|||
|
@ 1 -100.814299841 8.09D+00 -1.01D+02 2 1 1 0 2 0 1 0
|
|||
|
Virial theorem: -V/T = 1.897457
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -104.200786310 4.12D+00 -3.39D+00 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.815911
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -104.543804764 5.71D-01 -3.43D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.858428
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -104.557455707 9.07D-02 -1.37D-02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.863546
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -104.558230982 1.70D-02 -7.75D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.863787
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -104.558260678 3.75D-03 -2.97D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.863830
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -104.558261456 3.27D-04 -7.78D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.863802
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -104.558261467 6.22D-05 -1.07D-08 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.863803
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -104.558261467 5.98D-06 -3.68D-10 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.863802
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -104.558261467 7.26D-07 -4.97D-12 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -104.558261466966 7.26D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -16.06125280 -1.43311152 -0.59184284 0.28464700 0.39864857
|
|||
|
0.80046776 1.09052168 1.14960586 1.96075007 2.52089519
|
|||
|
2.80261107 3.08313393 3.23411761 3.70363235 5.51986266
|
|||
|
6.18656979 6.73677678 6.78073789 8.15630215 8.24650427
|
|||
|
9.16926370 9.93415268 10.35534118
|
|||
|
|
|||
|
2 B3u -1.13302773 0.28604237 1.10609822 1.19636493 2.50011758
|
|||
|
2.69251727 2.92761017 4.74727456 7.19494062 7.59776493
|
|||
|
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
|
|||
|
25.91974157
|
|||
|
|
|||
|
3 B2u -1.13302774 0.28604237 1.10609822 1.19636493 2.50011758
|
|||
|
2.69251727 2.92761017 4.74727456 7.19494061 7.59776493
|
|||
|
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
|
|||
|
25.91974157
|
|||
|
|
|||
|
4 B1g 0.80046776 2.52089519 3.23411761 6.73677678 6.78073789
|
|||
|
8.24650427 9.93415268 11.76956105
|
|||
|
|
|||
|
5 B1u -15.52756088 -0.54798333 0.27145901 0.62797477 1.02870191
|
|||
|
1.15859850 1.43778939 2.24688332 2.68695568 2.78611907
|
|||
|
3.58458467 4.19554415 4.61120411 5.04074425 6.97968894
|
|||
|
7.88196998 7.94491967 8.14130096 8.15656800 10.24681907
|
|||
|
10.87252949 14.05455249
|
|||
|
|
|||
|
6 B2g 0.34615617 0.79408835 1.51162814 2.49840094 3.17157404
|
|||
|
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
|
|||
|
9.66720052 11.51223978 11.86433581 14.54812693 20.33238682
|
|||
|
30.79912271
|
|||
|
|
|||
|
7 B3g 0.34615617 0.79408835 1.51162813 2.49840094 3.17157404
|
|||
|
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
|
|||
|
9.66720051 11.51223978 11.86433581 14.54812692 20.33238682
|
|||
|
30.79912270
|
|||
|
|
|||
|
8 Au 1.15859850 2.78611907 5.04074425 7.94491967 8.15656800
|
|||
|
10.24681907 14.81470236 18.50157512
|
|||
|
|
|||
|
E(LUMO) : 0.27145901 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.54798333 au (symmetry 5)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.81944234 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.565 0.264
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -104.558261466966
|
|||
|
@ Nuclear repulsion: 49.000000000000
|
|||
|
@ Electronic energy: -153.558261466966
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000725760
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 20:05:24 2020
|
|||
|
Host name : nazare023.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 23Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7047 -0.0122 -0.0044 0.0377 -0.0260 0.0000 -0.0359
|
|||
|
2 N :s 0.0722 1.0389 -0.2819 0.0173 0.0480 -0.0000 -0.2645
|
|||
|
3 N :s 0.0293 -0.0977 0.0717 -0.1829 1.1102 -0.0000 2.6061
|
|||
|
4 N :s -0.0256 -0.3273 0.2966 2.0188 1.8178 0.0000 8.2398
|
|||
|
5 N :s -0.0164 -0.2545 0.3368 2.9168 -1.3581 0.0000 0.2213
|
|||
|
6 N :pz -0.1315 -0.5735 1.2135 -0.3405 -0.2126 -0.0000 0.6191
|
|||
|
7 N :pz 0.0786 0.0419 -0.1186 -0.2366 -0.2718 -0.0000 -1.6628
|
|||
|
8 N :pz 0.0276 0.3141 -0.3473 2.9234 4.0919 0.0000 16.4316
|
|||
|
9 N :pz 0.0317 0.1379 -0.1449 0.9571 3.8171 0.0000 3.7510
|
|||
|
10 N :dxx -0.0067 0.0018 0.0088 -0.0150 0.0120 0.0937 0.0234
|
|||
|
11 N :dyy -0.0067 0.0018 0.0088 -0.0150 0.0120 -0.0937 0.0234
|
|||
|
12 N :dzz 0.0136 0.0038 -0.0221 0.0385 0.0030 0.0000 0.0519
|
|||
|
13 N :dxx 0.0074 0.0023 -0.0110 -0.2046 0.0494 -0.4354 -0.2069
|
|||
|
14 N :dyy 0.0074 0.0023 -0.0110 -0.2046 0.0494 0.4354 -0.2069
|
|||
|
15 N :dzz -0.0806 0.0169 0.0772 -0.9595 -0.1049 -0.0000 -1.9469
|
|||
|
16 N :dxx -0.0024 0.0052 -0.0093 -0.4761 0.5147 0.3044 0.4539
|
|||
|
17 N :dyy -0.0024 0.0052 -0.0093 -0.4761 0.5147 -0.3044 0.4539
|
|||
|
18 N :dzz -0.0005 -0.0055 -0.0086 -1.3288 -0.7992 -0.0000 -4.1538
|
|||
|
19 N :fxxz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 -0.0043 -0.0124
|
|||
|
20 N :fyyz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 0.0043 -0.0124
|
|||
|
21 N :fzzz -0.0000 -0.0026 0.0000 0.0606 -0.0001 0.0000 0.0979
|
|||
|
22 N :fxxz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 -0.0113 -0.8705
|
|||
|
23 N :fyyz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 0.0113 -0.8705
|
|||
|
24 N :fzzz 0.0083 -0.0121 0.0032 -0.0111 -0.0838 -0.0000 -0.4228
|
|||
|
25 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 0.0409 0.0141
|
|||
|
26 N :g500 -0.0021 0.0005 0.0025 -0.0032 0.0131 0.0000 0.0283
|
|||
|
27 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 0.0514 0.0972
|
|||
|
28 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 -0.0409 0.0141
|
|||
|
29 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 -0.0514 0.0972
|
|||
|
30 N :g500 0.0066 -0.0009 -0.0078 0.0375 -0.0062 0.0000 0.0480
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 N :s 0.0994 -0.2080 0.0000 0.0459 -0.2775 0.0000
|
|||
|
2 N :s 0.8406 -0.7203 0.0000 -0.5193 -0.9511 0.0000
|
|||
|
3 N :s -1.5990 5.7811 -0.0000 -3.0642 1.8247 -0.0000
|
|||
|
4 N :s 4.8030 16.2090 0.0000 14.5070 1.8138 -0.0000
|
|||
|
5 N :s 3.7512 -0.0255 0.0000 3.3714 -0.7554 0.0000
|
|||
|
6 N :pz 0.2348 -0.6065 0.0000 0.2559 0.6468 -0.0000
|
|||
|
7 N :pz -0.5350 -5.8871 0.0000 -2.7181 -3.9911 0.0000
|
|||
|
8 N :pz 2.9640 44.0285 -0.0000 11.9961 17.2353 -0.0000
|
|||
|
9 N :pz -1.1517 3.0451 -0.0000 -0.9725 -0.6982 0.0000
|
|||
|
10 N :dxx -0.0326 0.0426 0.2010 -0.0620 0.0743 -0.0396
|
|||
|
11 N :dyy -0.0326 0.0426 -0.2010 -0.0620 0.0743 0.0396
|
|||
|
12 N :dzz 0.0826 0.3295 -0.0000 0.2590 0.2008 -0.0000
|
|||
|
13 N :dxx -0.5138 -0.4633 -1.3902 -1.1607 0.1538 0.5133
|
|||
|
14 N :dyy -0.5138 -0.4633 1.3902 -1.1607 0.1538 -0.5133
|
|||
|
15 N :dzz -1.9900 -5.5974 -0.0000 -5.4733 -1.6189 0.0000
|
|||
|
16 N :dxx -1.3391 0.6743 0.2720 -1.4987 0.4346 -0.0824
|
|||
|
17 N :dyy -1.3391 0.6743 -0.2720 -1.4987 0.4346 0.0824
|
|||
|
18 N :dzz -1.5936 -7.1774 -0.0000 -2.5053 -0.8761 0.0000
|
|||
|
19 N :fxxz 0.0184 -0.0664 -0.0058 0.0126 -0.0934 -0.0370
|
|||
|
20 N :fyyz 0.0184 -0.0664 0.0058 0.0126 -0.0934 0.0370
|
|||
|
21 N :fzzz 0.1325 0.2531 0.0000 0.3228 0.0233 0.0000
|
|||
|
22 N :fxxz -0.1311 -2.7831 0.0374 -0.8942 -1.4939 0.5633
|
|||
|
23 N :fyyz -0.1311 -2.7831 -0.0374 -0.8942 -1.4939 -0.5633
|
|||
|
24 N :fzzz -0.0399 -1.9460 0.0000 -0.7380 -1.7566 0.0000
|
|||
|
25 N :g500 -0.0092 0.0266 0.1073 -0.0204 0.0141 -0.0135
|
|||
|
26 N :g500 -0.0185 0.0533 -0.0000 -0.0407 0.0283 -0.0000
|
|||
|
27 N :g500 0.1125 0.3127 0.1373 0.3081 0.1129 -0.0816
|
|||
|
28 N :g500 -0.0092 0.0266 -0.1073 -0.0204 0.0141 0.0135
|
|||
|
29 N :g500 0.1125 0.3127 -0.1373 0.3081 0.1129 0.0816
|
|||
|
30 N :g500 0.0869 0.2169 0.0000 0.2530 0.1219 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.9628 -0.2322 0.5639 -0.3652 -0.0000 0.0696 0.5879
|
|||
|
2 N :px -0.0565 0.5481 1.1136 -1.6447 0.0000 0.4144 -2.4350
|
|||
|
3 N :px -0.3153 -2.2702 -6.3231 3.7703 0.0000 4.5902 6.7063
|
|||
|
4 N :px -0.2060 0.9635 0.7203 -0.2250 -0.0000 -0.4645 -0.5827
|
|||
|
5 N :dxz -0.0533 0.0015 -0.0948 -0.0027 0.0000 0.0153 -0.0241
|
|||
|
6 N :dxz 0.0716 0.0615 0.2472 -0.0814 -0.0000 -0.1692 -0.1835
|
|||
|
7 N :dxz -0.0168 -0.0435 -1.1214 -1.8936 0.0000 1.8234 -1.1036
|
|||
|
8 N :fxxx -0.0014 0.0154 0.0349 -0.0165 0.0128 -0.0501 -0.0590
|
|||
|
9 N :fxyy -0.0014 0.0154 0.0349 -0.0165 -0.0383 -0.0501 -0.0590
|
|||
|
10 N :fxzz 0.0067 0.0046 0.0341 0.0290 -0.0000 -0.1312 0.0039
|
|||
|
11 N :fxxx 0.0079 0.2484 0.6003 -0.5586 -0.1167 -0.3738 -1.1243
|
|||
|
12 N :fxyy 0.0079 0.2484 0.6003 -0.5586 0.3500 -0.3738 -1.1243
|
|||
|
13 N :fxzz 0.0043 0.2593 0.8675 -0.0646 -0.0000 -1.6389 -0.3243
|
|||
|
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 0.0336 -0.0000
|
|||
|
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 0.0336 -0.0000
|
|||
|
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 0.0000 0.1458 -0.0693
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :px 0.0320 -2.7823 0.0000 1.9306
|
|||
|
2 N :px 2.2117 2.5916 -0.0000 1.1941
|
|||
|
3 N :px 1.5210 5.9345 -0.0000 -1.9576
|
|||
|
4 N :px -0.1614 0.3844 -0.0000 -0.4529
|
|||
|
5 N :dxz 0.1438 0.2622 -0.0000 0.0214
|
|||
|
6 N :dxz 0.9804 -0.2415 0.0000 -0.2051
|
|||
|
7 N :dxz 1.4236 0.5676 -0.0000 0.8542
|
|||
|
8 N :fxxx -0.0211 -0.0836 0.0549 -0.1655
|
|||
|
9 N :fxyy -0.0211 -0.0836 -0.1647 -0.1655
|
|||
|
10 N :fxzz -0.1767 -0.4513 0.0000 -0.0024
|
|||
|
11 N :fxxx 0.0347 -0.6223 -0.0424 0.3065
|
|||
|
12 N :fxyy 0.0347 -0.6223 0.1271 0.3065
|
|||
|
13 N :fxzz -1.6233 -1.2430 0.0000 -0.5785
|
|||
|
14 N :g500 0.0799 -0.0188 -0.1084 0.0097
|
|||
|
15 N :g500 0.0799 -0.0188 0.3251 0.0097
|
|||
|
16 N :g500 0.2205 0.3971 -0.0000 0.3643
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.9628 -0.2322 0.5639 -0.3652 -0.0000 -0.0696 0.5879
|
|||
|
2 N :py -0.0565 0.5481 1.1136 -1.6447 -0.0000 -0.4144 -2.4350
|
|||
|
3 N :py -0.3153 -2.2702 -6.3231 3.7703 -0.0000 -4.5902 6.7063
|
|||
|
4 N :py -0.2060 0.9635 0.7203 -0.2250 0.0000 0.4645 -0.5827
|
|||
|
5 N :dyz -0.0533 0.0015 -0.0948 -0.0027 -0.0000 -0.0153 -0.0241
|
|||
|
6 N :dyz 0.0716 0.0615 0.2472 -0.0814 0.0000 0.1692 -0.1835
|
|||
|
7 N :dyz -0.0168 -0.0435 -1.1214 -1.8936 -0.0000 -1.8234 -1.1036
|
|||
|
8 N :fxxy -0.0014 0.0154 0.0349 -0.0165 -0.0383 0.0501 -0.0590
|
|||
|
9 N :fyyy -0.0014 0.0154 0.0349 -0.0165 0.0128 0.0501 -0.0590
|
|||
|
10 N :fyzz 0.0067 0.0046 0.0341 0.0290 0.0000 0.1312 0.0039
|
|||
|
11 N :fxxy 0.0079 0.2484 0.6003 -0.5586 0.3500 0.3738 -1.1243
|
|||
|
12 N :fyyy 0.0079 0.2484 0.6003 -0.5586 -0.1167 0.3738 -1.1243
|
|||
|
13 N :fyzz 0.0043 0.2593 0.8675 -0.0646 0.0000 1.6389 -0.3243
|
|||
|
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 -0.0336 -0.0000
|
|||
|
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 -0.0336 -0.0000
|
|||
|
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 -0.0000 -0.1458 -0.0693
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 N :py 0.0320 -2.7823 0.0000 1.9306
|
|||
|
2 N :py 2.2117 2.5916 0.0000 1.1941
|
|||
|
3 N :py 1.5210 5.9345 -0.0000 -1.9576
|
|||
|
4 N :py -0.1614 0.3844 -0.0000 -0.4529
|
|||
|
5 N :dyz 0.1438 0.2622 -0.0000 0.0214
|
|||
|
6 N :dyz 0.9804 -0.2415 0.0000 -0.2051
|
|||
|
7 N :dyz 1.4236 0.5676 0.0000 0.8542
|
|||
|
8 N :fxxy -0.0211 -0.0836 -0.1647 -0.1655
|
|||
|
9 N :fyyy -0.0211 -0.0836 0.0549 -0.1655
|
|||
|
10 N :fyzz -0.1767 -0.4513 0.0000 -0.0024
|
|||
|
11 N :fxxy 0.0347 -0.6223 0.1271 0.3065
|
|||
|
12 N :fyyy 0.0347 -0.6223 -0.0424 0.3065
|
|||
|
13 N :fyzz -1.6233 -1.2430 -0.0000 -0.5785
|
|||
|
14 N :g500 0.0799 -0.0188 0.3251 0.0097
|
|||
|
15 N :g500 0.0799 -0.0188 -0.1084 0.0097
|
|||
|
16 N :g500 0.2205 0.3971 0.0000 0.3643
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.1874 -0.4020 -0.0791 -0.0000 2.0098 -0.2047 -1.5419
|
|||
|
2 N :dxy -0.8707 2.7805 1.0267 0.0000 -9.4356 -0.5557 10.4463
|
|||
|
3 N :dxy 0.6087 -0.5440 -0.1647 -0.0000 0.7015 0.0373 -0.5122
|
|||
|
4 N :fxyz -0.0086 0.0116 -0.0740 0.0000 -0.1455 0.5563 0.0491
|
|||
|
5 N :fxyz -0.0226 -0.0749 1.1266 0.0000 -0.2699 -0.8366 -0.1083
|
|||
|
6 N :g500 0.0818 -0.2145 -0.0270 -0.1672 0.9069 -0.0502 -1.1970
|
|||
|
7 N :g500 0.0818 -0.2145 -0.0270 0.1672 0.9069 -0.0502 -1.1970
|
|||
|
8 N :g500 0.1028 -0.2747 -0.1633 -0.0000 1.3379 0.5789 -1.1086
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy 1.6980
|
|||
|
2 N :dxy -4.1396
|
|||
|
3 N :dxy 0.2449
|
|||
|
4 N :fxyz 0.4802
|
|||
|
5 N :fxyz 0.3739
|
|||
|
6 N :g500 0.5591
|
|||
|
7 N :g500 0.5591
|
|||
|
8 N :g500 -0.2574
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7138 -0.0011 0.0196 -0.0805 -0.0965 0.0000 0.0982
|
|||
|
2 N :s -0.0112 0.5416 0.2698 -0.5051 -0.1054 0.0000 0.1560
|
|||
|
3 N :s 0.0040 -0.0321 1.3566 -10.0800 -11.8556 0.0000 13.1355
|
|||
|
4 N :s -0.0216 -0.2772 17.8234 -65.0496-105.8789 0.0000 48.4812
|
|||
|
5 N :s -0.0207 -1.1423 69.7155 159.8367 -15.6681 0.0000-158.3191
|
|||
|
6 N :pz -0.0472 0.4038 0.1985 -0.1384 0.0599 -0.0000 -0.3314
|
|||
|
7 N :pz 0.0374 0.0695 -2.7651 -3.8254 5.0225 -0.0000 9.1118
|
|||
|
8 N :pz 0.0073 -0.0288 -3.8769 38.6137 41.8741 -0.0000 -49.1542
|
|||
|
9 N :pz 0.0146 0.2173 -12.3609 -23.2763 4.0931 -0.0000 21.8280
|
|||
|
10 N :dxx -0.0022 0.0010 0.0068 0.0558 0.0275 -0.0252 -0.0896
|
|||
|
11 N :dyy -0.0022 0.0010 0.0068 0.0558 0.0275 0.0252 -0.0896
|
|||
|
12 N :dzz 0.0027 0.0007 -0.0241 0.0103 0.0652 -0.0000 -0.0072
|
|||
|
13 N :dxx 0.0005 0.0154 -0.4314 -0.9043 0.5392 -0.3751 1.8621
|
|||
|
14 N :dyy 0.0005 0.0154 -0.4314 -0.9043 0.5392 0.3751 1.8621
|
|||
|
15 N :dzz -0.0143 -0.0022 0.6701 -1.1882 -2.8220 0.0000 0.9698
|
|||
|
16 N :dxx 0.0035 0.0611 -1.8854 -8.1754 -1.1376 -1.4336 12.3298
|
|||
|
17 N :dyy 0.0035 0.0611 -1.8854 -8.1754 -1.1376 1.4336 12.3298
|
|||
|
18 N :dzz 0.0032 0.0396 -0.8291 -9.7473 -5.6631 0.0000 12.2226
|
|||
|
19 N :fxxz -0.0006 -0.0007 0.0392 0.0308 -0.0860 0.0487 -0.0910
|
|||
|
20 N :fyyz -0.0006 -0.0007 0.0392 0.0308 -0.0860 -0.0487 -0.0910
|
|||
|
21 N :fzzz -0.0011 0.0001 0.0044 -0.0053 -0.0158 0.0000 0.0050
|
|||
|
22 N :fxxz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 0.4143 4.5863
|
|||
|
23 N :fyyz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 -0.4143 4.5863
|
|||
|
24 N :fzzz 0.0038 0.0175 -0.4651 -2.6057 -0.6654 -0.0000 4.4935
|
|||
|
25 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 -0.0023 -0.0828
|
|||
|
26 N :g500 -0.0008 -0.0006 0.0324 0.0863 -0.0240 0.0000 -0.1656
|
|||
|
27 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 -0.0447 0.0672
|
|||
|
28 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 0.0023 -0.0828
|
|||
|
29 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 0.0447 0.0672
|
|||
|
30 N :g500 0.0011 0.0006 -0.0504 -0.0483 0.1016 -0.0000 0.1238
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 N :s -0.1930 -0.1779 -0.0000 -0.1397 0.1560
|
|||
|
2 N :s -1.1656 -1.0294 -0.0000 -0.5202 0.1252
|
|||
|
3 N :s -18.1215 -19.7079 -0.0000 23.8611 35.1384
|
|||
|
4 N :s -178.1421 -15.2817 -0.0000-171.8779 156.4350
|
|||
|
5 N :s -21.2870 132.0722 0.0000 -13.1746 42.5812
|
|||
|
6 N :pz -0.3846 -0.3926 -0.0000 0.2877 0.5878
|
|||
|
7 N :pz 9.1657 -16.1700 -0.0000 -1.9808 -24.5469
|
|||
|
8 N :pz 69.0567 65.4221 0.0000 41.7282 -48.8376
|
|||
|
9 N :pz 4.5856 -17.0732 -0.0000 1.8032 -6.8240
|
|||
|
10 N :dxx 0.0297 0.1538 0.0200 0.0457 -0.0359
|
|||
|
11 N :dyy 0.0297 0.1538 -0.0200 0.0457 -0.0359
|
|||
|
12 N :dzz 0.1654 -0.0362 -0.0000 0.3548 -0.1101
|
|||
|
13 N :dxx 0.9947 -3.0006 1.0171 -0.6948 -3.2475
|
|||
|
14 N :dyy 0.9947 -3.0006 -1.0171 -0.6948 -3.2475
|
|||
|
15 N :dzz -4.7661 -1.0819 -0.0000 1.4353 9.1991
|
|||
|
16 N :dxx -0.6741 -14.7758 1.3578 2.0724 -2.6778
|
|||
|
17 N :dyy -0.6741 -14.7758 -1.3578 2.0724 -2.6778
|
|||
|
18 N :dzz -6.6438 -14.6446 -0.0000 -0.5173 2.4844
|
|||
|
19 N :fxxz -0.1340 0.1429 -0.1360 0.2813 0.3792
|
|||
|
20 N :fyyz -0.1340 0.1429 0.1360 0.2813 0.3792
|
|||
|
21 N :fzzz -0.0190 -0.0142 -0.0000 0.0236 0.0406
|
|||
|
22 N :fxxz -1.0566 -7.6941 -1.1076 3.4758 -0.0999
|
|||
|
23 N :fyyz -1.0566 -7.6941 1.1076 3.4758 -0.0999
|
|||
|
24 N :fzzz -0.8267 -7.4480 -0.0000 0.5706 -1.1779
|
|||
|
25 N :g500 -0.0230 0.1367 -0.0051 0.0630 0.1054
|
|||
|
26 N :g500 -0.0460 0.2734 0.0000 0.1259 0.2108
|
|||
|
27 N :g500 0.1594 -0.1217 0.1002 0.0485 -0.3155
|
|||
|
28 N :g500 -0.0230 0.1367 0.0051 0.0630 0.1054
|
|||
|
29 N :g500 0.1594 -0.1217 -0.1002 0.0485 -0.3155
|
|||
|
30 N :g500 0.2047 -0.2300 -0.0000 0.2005 -0.4035
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :px 0.1189 -0.5150 0.5482 -0.8805 0.0000 0.6502 0.6357
|
|||
|
2 N :px 0.9354 1.5914 1.3055 -6.0609 -0.0000 -8.2900 -13.0617
|
|||
|
3 N :px 3.9553 8.6537 30.9479 67.6245 -0.0000 1.0232 76.9408
|
|||
|
4 N :px 4.1936 4.3416 4.2875 2.5014 -0.0000 -2.4624 0.9208
|
|||
|
5 N :dxz 0.0193 0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
|
|||
|
6 N :dxz -1.1462 -2.1661 -4.1921 -3.0794 0.0000 6.2432 2.9697
|
|||
|
7 N :dxz -1.4991 -3.2608 -7.6896 -10.6650 0.0000 2.4177 -9.8887
|
|||
|
8 N :fxxx -0.0171 -0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
|
|||
|
9 N :fxyy -0.0171 -0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
|
|||
|
10 N :fxzz 0.0562 0.1035 0.1539 -0.0264 -0.0000 -0.3701 -0.4349
|
|||
|
11 N :fxxx -0.0100 -0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
|
|||
|
12 N :fxyy -0.0100 -0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
|
|||
|
13 N :fxzz 0.1748 0.2764 -0.2405 -3.0683 -0.0000 -2.4891 -4.9495
|
|||
|
14 N :g500 0.0583 0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
|
|||
|
15 N :g500 0.0583 0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
|
|||
|
16 N :g500 0.0377 0.0598 0.0769 -0.1163 -0.0000 -0.2242 -0.4574
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :px -1.2046 0.0000 2.1416
|
|||
|
2 N :px -22.8315 -0.0000 -7.2350
|
|||
|
3 N :px 22.5085 -0.0000 -23.1795
|
|||
|
4 N :px -1.4073 -0.0000 -1.5470
|
|||
|
5 N :dxz -0.3300 -0.0000 0.0026
|
|||
|
6 N :dxz 19.3398 0.0000 9.2989
|
|||
|
7 N :dxz 0.1033 0.0000 3.7330
|
|||
|
8 N :fxxx 0.2309 -0.0144 0.1784
|
|||
|
9 N :fxyy 0.2309 0.0433 0.1784
|
|||
|
10 N :fxzz -1.0797 -0.0000 -0.2976
|
|||
|
11 N :fxxx -3.5681 -0.2581 1.3183
|
|||
|
12 N :fxyy -3.5681 0.7743 1.3183
|
|||
|
13 N :fxzz -5.0894 -0.0000 -0.1923
|
|||
|
14 N :g500 -1.1936 0.2564 -0.7681
|
|||
|
15 N :g500 -1.1936 -0.7692 -0.7681
|
|||
|
16 N :g500 -0.7869 -0.0000 -0.1192
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :py 0.1189 0.5150 0.5482 -0.8805 -0.0000 0.6502 0.6357
|
|||
|
2 N :py 0.9354 -1.5914 1.3055 -6.0609 0.0000 -8.2900 -13.0617
|
|||
|
3 N :py 3.9553 -8.6537 30.9479 67.6245 0.0000 1.0232 76.9408
|
|||
|
4 N :py 4.1936 -4.3416 4.2875 2.5014 0.0000 -2.4624 0.9208
|
|||
|
5 N :dyz 0.0193 -0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
|
|||
|
6 N :dyz -1.1462 2.1661 -4.1921 -3.0794 -0.0000 6.2432 2.9697
|
|||
|
7 N :dyz -1.4991 3.2608 -7.6896 -10.6650 -0.0000 2.4177 -9.8887
|
|||
|
8 N :fxxy -0.0171 0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
|
|||
|
9 N :fyyy -0.0171 0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
|
|||
|
10 N :fyzz 0.0562 -0.1035 0.1539 -0.0264 0.0000 -0.3701 -0.4349
|
|||
|
11 N :fxxy -0.0100 0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
|
|||
|
12 N :fyyy -0.0100 0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
|
|||
|
13 N :fyzz 0.1748 -0.2764 -0.2405 -3.0683 0.0000 -2.4891 -4.9495
|
|||
|
14 N :g500 0.0583 -0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
|
|||
|
15 N :g500 0.0583 -0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
|
|||
|
16 N :g500 0.0377 -0.0598 0.0769 -0.1163 0.0000 -0.2242 -0.4574
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 N :py -1.2046 -0.0000 2.1416
|
|||
|
2 N :py -22.8315 0.0000 -7.2350
|
|||
|
3 N :py 22.5085 0.0000 -23.1795
|
|||
|
4 N :py -1.4073 0.0000 -1.5470
|
|||
|
5 N :dyz -0.3300 0.0000 0.0026
|
|||
|
6 N :dyz 19.3398 -0.0000 9.2989
|
|||
|
7 N :dyz 0.1033 -0.0000 3.7330
|
|||
|
8 N :fxxy 0.2309 0.0433 0.1784
|
|||
|
9 N :fyyy 0.2309 -0.0144 0.1784
|
|||
|
10 N :fyzz -1.0797 0.0000 -0.2976
|
|||
|
11 N :fxxy -3.5681 0.7743 1.3183
|
|||
|
12 N :fyyy -3.5681 -0.2581 1.3183
|
|||
|
13 N :fyzz -5.0894 0.0000 -0.1923
|
|||
|
14 N :g500 -1.1936 -0.7692 -0.7681
|
|||
|
15 N :g500 -1.1936 0.2564 -0.7681
|
|||
|
16 N :g500 -0.7869 0.0000 -0.1192
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :dxy 0.0504 0.0400 0.1842 -0.0913 0.0000 0.0141 1.1677
|
|||
|
2 N :dxy 0.7502 2.0342 3.8519 6.9443 -0.0000 -0.0867 -21.4855
|
|||
|
3 N :dxy 2.8672 2.7157 1.8348 1.3228 -0.0000 0.9347 -1.0930
|
|||
|
4 N :fxyz -0.0975 -0.2721 -0.3927 -0.7960 0.0000 -0.8665 3.5767
|
|||
|
5 N :fxyz -0.8286 -2.2153 -2.5168 -2.1349 0.0000 -1.3833 3.4319
|
|||
|
6 N :g500 0.0046 -0.0101 0.0496 -0.4070 0.2858 0.3675 1.5546
|
|||
|
7 N :g500 0.0046 -0.0101 0.0496 -0.4070 -0.2858 0.3675 1.5546
|
|||
|
8 N :g500 0.0894 0.2004 0.2899 0.5835 -0.0000 0.6615 0.2784
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :dxy -5.1943
|
|||
|
2 N :dxy 28.1049
|
|||
|
3 N :dxy -0.0867
|
|||
|
4 N :fxyz -0.3065
|
|||
|
5 N :fxyz -2.3131
|
|||
|
6 N :g500 -2.5819
|
|||
|
7 N :g500 -2.5819
|
|||
|
8 N :g500 -2.2602
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.63 seconds
|
|||
|
Total wall time used in SIRIUS : 0.28 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 20:05:24 2020
|
|||
|
Host name : nazare023.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.0613
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5276
|
|||
|
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 : 112
|
|||
|
Number of t2 amplitudes : 29693
|
|||
|
Total number of amplitudes in ccsd : 29805
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -104.8915114522625203
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -104.8915068779378004
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -104.8925539365190929
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -104.8926576899874590
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -104.8926279727203053
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -104.8926274843722126
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -104.8926290540405262
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -104.8926290196953630
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -104.8926289682253383
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -104.8926289721534175
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -104.892628972153
|
|||
|
Final 2-norm of the CC vector function: 4.84850098D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -104.5582614670
|
|||
|
|
|||
|
Total MP2 energy: -104.8915114523
|
|||
|
|
|||
|
Total CC2 energy: -104.8926289722
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 29805
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 85
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5420608048 14.7502248245
|
|||
|
2 0.5680044336 15.4561868762
|
|||
|
3 0.6614646211 17.9993679455
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -104.350568167357366
|
|||
|
@@ 1 2 -104.324624538534394
|
|||
|
@@ 1 3 -104.231164351073772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.950329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.082813 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.049983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5658
|
|||
|
|
|||
|
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 | 85 | | 0.959800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.082295 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.064487 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.943477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.102216 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.047547 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.064362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9524
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195139
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043825
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59498
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 85
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4771059489 12.9827132851
|
|||
|
2 0.5522822805 15.0283653260
|
|||
|
3 0.6488981510 17.6574169012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -104.415523023226356
|
|||
|
@@ 1 2 -104.340346691690044
|
|||
|
@@ 1 3 -104.243730821109878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2601 % / 0.5048 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.826422 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.521422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | 0.018124 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.020988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7797 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3271 % / 0.8932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.514068 |
|
|||
|
| 1 1 | 2 2 | 29 | | -0.268037 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.798641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.044130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3850 % / 1.0605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.943197 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.245880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.039786 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035498 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024046
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27720
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 66
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 67
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5223402242 14.2136005286
|
|||
|
2 0.6049879338 16.4625591100
|
|||
|
3 0.9775094281 26.5993846171
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -104.370288747968615
|
|||
|
@@ 2 2 -104.287641038318540
|
|||
|
@@ 2 3 -103.915119544044458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5316 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6238
|
|||
|
|
|||
|
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 | 16 | | 0.964798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.100760 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.059631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195481
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.968945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.063163 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.060315 |
|
|||
|
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.044144 |
|
|||
|
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.043965 |
|
|||
|
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.035571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1998 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 2 1 | 67 | | 0.957222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.041453 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.053268 |
|
|||
|
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.042818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033468
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55359
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 66
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 67
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5042951400 13.7225688102
|
|||
|
2 0.5634599411 15.3325249451
|
|||
|
3 0.9000471173 24.4915279153
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -104.388333832137334
|
|||
|
@@ 2 2 -104.329169031018765
|
|||
|
@@ 2 3 -103.992581854875425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2821 % / 0.8227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4610
|
|||
|
|
|||
|
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 | 16 | | 0.896238 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.397886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033633 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.025580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2452 % / 0.6964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2567
|
|||
|
|
|||
|
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 | 16 | | -0.397407 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.867335 |
|
|||
|
| 6 5 | 2 1 | 67 | | -0.269266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1944 % / 0.5929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.285925 |
|
|||
|
| 6 5 | 2 1 | 67 | | 0.931351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.026695 |
|
|||
|
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.017774 |
|
|||
|
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.018144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017746
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27720
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 66
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 67
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5223402239 14.2136005221
|
|||
|
2 0.6049879338 16.4625591090
|
|||
|
3 0.9775094281 26.5993846169
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -104.370288748206974
|
|||
|
@@ 3 2 -104.287641038355588
|
|||
|
@@ 3 3 -103.915119544054349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5316 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6238
|
|||
|
|
|||
|
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 | 16 | | 0.964798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.100760 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.059631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195481
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | 0.968945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.063163 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.060315 |
|
|||
|
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.044144 |
|
|||
|
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.035571 |
|
|||
|
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.043965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1998 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 2 1 | 67 | | 0.957222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041453 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.053268 |
|
|||
|
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.042818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033468
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55359
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 66
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 67
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5042951400 13.7225688087
|
|||
|
2 0.5634599411 15.3325249435
|
|||
|
3 0.9000471173 24.4915279147
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -104.388333832192117
|
|||
|
@@ 3 2 -104.329169031079218
|
|||
|
@@ 3 3 -103.992581854898859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2821 % / 0.8227 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4610
|
|||
|
|
|||
|
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 | 16 | | 0.896238 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.397886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033633 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.025580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2452 % / 0.6964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2567
|
|||
|
|
|||
|
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 | 16 | | -0.397407 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.867335 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.269266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1944 % / 0.5929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | -0.285925 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.931351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.026695 |
|
|||
|
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.017774 |
|
|||
|
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.018144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017746
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 25992
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9282214464 25.2581904089
|
|||
|
2 1.0413982023 28.3378865987
|
|||
|
3 1.0459573653 28.4619477332
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -103.964407525791756
|
|||
|
@@ 4 2 -103.851230769840285
|
|||
|
@@ 4 3 -103.846671606896351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3558 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.975025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.069773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3379 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8497
|
|||
|
|
|||
|
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 | 32 | | 0.687931 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.687931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.055139 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.041564 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055139 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.041564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8838
|
|||
|
|
|||
|
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 | 32 | | 0.688627 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.688627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.055404 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.041744 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055404 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.041744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040120
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51930
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9223887918 25.0994758049
|
|||
|
2 1.0352835535 28.1714985418
|
|||
|
3 1.0467274979 28.4829041087
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -103.970240180343083
|
|||
|
@@ 4 2 -103.857345418607508
|
|||
|
@@ 4 3 -103.845901474244641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2635 % / 0.7987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.985085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198935
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5385 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4945 % / 0.9670 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2111
|
|||
|
|
|||
|
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 | 32 | | 0.693938 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.693938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027665 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5158 % / 1.0283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9851
|
|||
|
|
|||
|
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 | 32 | | 0.697553 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.697553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028084 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.028084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024852
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 29465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5255880906 14.3019794689
|
|||
|
2 0.5542103313 15.0808302579
|
|||
|
3 0.6620583186 18.0155232769
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -104.367040881573644
|
|||
|
@@ 5 2 -104.338418640862855
|
|||
|
@@ 5 3 -104.230570653552334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1038
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.822117 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.521829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.053778 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.070698 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062016 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.081771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.521704 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.226366 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.787566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.080185 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.065371 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.053194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4338
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.953160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.076933 |
|
|||
|
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.043775 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.064891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196697
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 58815
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4794376999 13.0461634580
|
|||
|
2 0.5537438339 15.0681362190
|
|||
|
3 0.6517780312 17.7357824254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -104.413191272206490
|
|||
|
@@ 5 2 -104.338885138223631
|
|||
|
@@ 5 3 -104.240850940996680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 0.4479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8151
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.820509 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.533005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006337 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.004722 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003470 |
|
|||
|
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003357 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.003866 |
|
|||
|
| 5 1 1 1 | 4 1 2 2 | 32 28 | (+) 3137 | 0.004949 |
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.004562 |
|
|||
|
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.003369 |
|
|||
|
| 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.005605 |
|
|||
|
| 5 1 1 1 | 8 1 2 2 | 36 28 | (-) 3141 | 0.005662 |
|
|||
|
| 5 1 1 1 | 11 1 2 2 | 39 28 | (-) 3144 | -0.004084 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.010639 |
|
|||
|
| 5 1 1 1 | 2 2 1 2 | 2 29 | (+) 3222 | 0.004944 |
|
|||
|
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.009599 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.006234 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009643 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.007673 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003764 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005152 |
|
|||
|
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005074 |
|
|||
|
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007148 |
|
|||
|
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005948 |
|
|||
|
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003357 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.003866 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.013600 |
|
|||
|
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.006908 |
|
|||
|
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.012881 |
|
|||
|
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.005391 |
|
|||
|
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.006749 |
|
|||
|
| 7 1 3 1 | 13 1 1 1 | 85 1 | (-) 85 | -0.003129 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 87 1 | (+) 87 | 0.003299 |
|
|||
|
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.009672 |
|
|||
|
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007678 |
|
|||
|
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004874 |
|
|||
|
| 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.004458 |
|
|||
|
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009672 |
|
|||
|
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007678 |
|
|||
|
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004874 |
|
|||
|
| 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.004458 |
|
|||
|
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | 0.003442 |
|
|||
|
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | 0.004155 |
|
|||
|
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.003317 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004908 |
|
|||
|
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003572 |
|
|||
|
| 6 2 2 2 | 4 2 1 1 | 60 56 | (+) 6385 | -0.003301 |
|
|||
|
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006174 |
|
|||
|
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | 0.004470 |
|
|||
|
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.007116 |
|
|||
|
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010651 |
|
|||
|
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | 0.005696 |
|
|||
|
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.007078 |
|
|||
|
| 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003153 |
|
|||
|
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003875 |
|
|||
|
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.003203 |
|
|||
|
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005552 |
|
|||
|
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003203 |
|
|||
|
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.005552 |
|
|||
|
| 5 3 1 3 | 12 3 1 1 | 12 72 | (+) 8177 | 0.003301 |
|
|||
|
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006174 |
|
|||
|
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.007116 |
|
|||
|
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.010651 |
|
|||
|
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | 0.004470 |
|
|||
|
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | 0.005696 |
|
|||
|
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.007078 |
|
|||
|
| 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003153 |
|
|||
|
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003875 |
|
|||
|
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004908 |
|
|||
|
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003572 |
|
|||
|
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.007760 |
|
|||
|
| 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.004300 |
|
|||
|
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.004265 |
|
|||
|
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.007760 |
|
|||
|
| 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.004300 |
|
|||
|
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.004265 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.009397 |
|
|||
|
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.011453 |
|
|||
|
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008300 |
|
|||
|
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009302 |
|
|||
|
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006723 |
|
|||
|
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | 0.003217 |
|
|||
|
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005576 |
|
|||
|
| 6 5 2 5 | 14 6 1 1 | 70 90 | (-) 10305 | 0.003443 |
|
|||
|
| 7 5 3 5 | 11 2 1 1 | 83 86 | (-) 9858 | -0.003280 |
|
|||
|
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.004729 |
|
|||
|
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005462 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.009290 |
|
|||
|
| 1 5 5 5 | 24 2 1 1 | 112 86 | (-) 9887 | -0.006676 |
|
|||
|
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.007907 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006204 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.003954 |
|
|||
|
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.009211 |
|
|||
|
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.010569 |
|
|||
|
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005834 |
|
|||
|
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.004321 |
|
|||
|
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.003491 |
|
|||
|
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | 0.003349 |
|
|||
|
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.009378 |
|
|||
|
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007560 |
|
|||
|
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004079 |
|
|||
|
| 5 1 2 2 | 8 2 1 1 | 40 32 | (+) 15493 | 0.003616 |
|
|||
|
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | 0.003425 |
|
|||
|
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004916 |
|
|||
|
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005719 |
|
|||
|
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.004509 |
|
|||
|
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006160 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007437 |
|
|||
|
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003425 |
|
|||
|
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.004321 |
|
|||
|
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.009378 |
|
|||
|
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.007560 |
|
|||
|
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004079 |
|
|||
|
| 7 1 1 3 | 8 2 2 1 | 24 40 | (+) 22864 | 0.003616 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.003491 |
|
|||
|
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | 0.003349 |
|
|||
|
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004916 |
|
|||
|
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.005719 |
|
|||
|
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.004509 |
|
|||
|
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | 0.003425 |
|
|||
|
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006160 |
|
|||
|
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007437 |
|
|||
|
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199394
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5727 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3691 % / 1.0583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3103
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.542015 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.254528 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.783490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044031 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198568
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0209 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2361 % / 0.7430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.953097 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.228182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.036137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019790
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27712
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 69
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5185732385 14.1110956335
|
|||
|
2 0.5815385276 15.8244683085
|
|||
|
3 0.9266211511 25.2146441587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -104.374055733664534
|
|||
|
@@ 6 2 -104.311090444511919
|
|||
|
@@ 6 3 -103.966007821088212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.937925 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.282742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050036 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.064533 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.050577 |
|
|||
|
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.037413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.287559 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.906784 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.210979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053784 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.085434 |
|
|||
|
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.042652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.206432 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.936902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 7 24 2 1 | 23 24 | 11247 | -0.044022 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042429 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.059171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037621
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55341
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 69
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5094387044 13.8625323158
|
|||
|
2 0.5659223110 15.3995294382
|
|||
|
3 0.8936774507 24.3182004717
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -104.383190267791420
|
|||
|
@@ 6 2 -104.326706661130260
|
|||
|
@@ 6 3 -103.998951521419443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1794 % / 0.5892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.885917 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.426436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027754 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.020735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3214 % / 0.9230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.439617 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.844539 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.267550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.025507 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198752
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3005 % / 0.8814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.283588 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.928323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.027716 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.023921 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.025536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27712
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 69
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5185732384 14.1110956312
|
|||
|
2 0.5815385275 15.8244683056
|
|||
|
3 0.9266211510 25.2146441559
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -104.374055733748975
|
|||
|
@@ 7 2 -104.311090444621186
|
|||
|
@@ 7 3 -103.966007821192008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.937925 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.282742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050036 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.064533 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.050577 |
|
|||
|
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.037413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.287559 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.906784 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.210979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053784 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.085434 |
|
|||
|
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.042652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.206432 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.936902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 7 24 2 1 | 23 24 | 15729 | -0.044022 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.042429 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037621
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55341
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 69
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5094387043 13.8625323145
|
|||
|
2 0.5659223110 15.3995294366
|
|||
|
3 0.8936774507 24.3182004706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -104.383190267840277
|
|||
|
@@ 7 2 -104.326706661191054
|
|||
|
@@ 7 3 -103.998951521458707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1794 % / 0.5892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.885917 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.426436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027754 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.020735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199230
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3214 % / 0.9230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.439617 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.844539 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.267550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.025507 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198752
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3005 % / 0.8814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.283588 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.928323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.027716 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023921 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198815
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 25984
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9376749506 25.5154333451
|
|||
|
2 1.0953946380 29.8072043550
|
|||
|
3 1.0973987348 29.8617386038
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -103.954954021545134
|
|||
|
@@ 8 2 -103.797234334195679
|
|||
|
@@ 8 3 -103.795230237367278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4674 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.984123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.031971 |
|
|||
|
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.031971 |
|
|||
|
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.038200 |
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.044783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9104
|
|||
|
|
|||
|
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 | 33 | | 0.668794 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.668794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.051169 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.051169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195977
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0143
|
|||
|
|
|||
|
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 | 33 | | 0.667356 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.667356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.050934 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.039686 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050934 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.039686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9482
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51912
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9236830810 25.1346952062
|
|||
|
2 1.0858318451 29.5469875238
|
|||
|
3 1.0981116058 29.8811368098
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -103.968945891121663
|
|||
|
@@ 8 2 -103.806797127076692
|
|||
|
@@ 8 3 -103.794517366390807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1414 % / 0.5123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.986457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.021873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4521 % / 0.8947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5587
|
|||
|
|
|||
|
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 | 33 | | 0.663727 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.210508 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.663727 |
|
|||
|
| 7 2 | 2 1 | 18 | | 0.210508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.024788 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.024788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198649
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4999 % / 0.9953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1168
|
|||
|
|
|||
|
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 | 33 | | 0.675513 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.675513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.025796 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.025796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198499
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024455
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 112
|
|||
|
Number of t2 amplitudes : 29693
|
|||
|
Total number of amplitudes in ccsd : 29805
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -104.8926289721534175
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -104.8977334080061894
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -104.9011315057241944
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -104.9012079856624240
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -104.9011724231748985
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -104.9011787138516780
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -104.9011793518087075
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -104.9011792509551100
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -104.9011793167716036
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -104.9011793322834620
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -104.9011793328077147
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -104.901179332808
|
|||
|
Final 2-norm of the CC vector function: 2.49551014D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -104.5582614670
|
|||
|
|
|||
|
Total RSTAR energy: -104.8926289722
|
|||
|
|
|||
|
Total CCSD energy: -104.9011793328
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 29805
|
|||
|
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 0.5469478761 14.8832087987
|
|||
|
2 0.5695834172 15.4991532039
|
|||
|
3 0.6676442176 18.1675233209
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -104.354231456731895
|
|||
|
@@ 1 2 -104.331595915648919
|
|||
|
@@ 1 3 -104.233535115198393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7579
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.949537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.081967 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.042864 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.053448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1386
|
|||
|
|
|||
|
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 | 85 | | 0.958150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.086769 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.067542 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196317
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4342
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.940639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.099774 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.053704 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.062207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9495
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043999
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59498
|
|||
|
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 0.4777685967 13.0007448494
|
|||
|
2 0.5555261053 15.1166342912
|
|||
|
3 0.6531183217 17.7722535853
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -104.423410736065875
|
|||
|
@@ 1 2 -104.345653227463188
|
|||
|
@@ 1 3 -104.248061011146106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2610 % / 0.5386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.817583 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.533042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.025787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199199
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2799 % / 0.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.528602 |
|
|||
|
| 1 1 | 2 2 | 29 | | -0.279306 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.784972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.046330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3168 % / 1.0960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.938909 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.256835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.038184 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023773
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27720
|
|||
|
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 0.5252828954 14.2936746859
|
|||
|
2 0.6053796344 16.4732178235
|
|||
|
3 0.9753063533 26.5394359011
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -104.375896437398382
|
|||
|
@@ 2 2 -104.295799698447297
|
|||
|
@@ 2 3 -103.925872979541893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5106
|
|||
|
|
|||
|
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 | 16 | | 0.961757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.098983 |
|
|||
|
| 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.044604 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.062365 |
|
|||
|
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.043815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195259
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3194 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.963416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.067415 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066207 |
|
|||
|
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.049347 |
|
|||
|
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0941 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9601
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 2 1 | 67 | | 0.951146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.040225 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.074305 |
|
|||
|
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.052231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039526
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55359
|
|||
|
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 0.5045153273 13.7285604117
|
|||
|
2 0.5648339077 15.3699124763
|
|||
|
3 0.8988529948 24.4590341910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -104.396664005481725
|
|||
|
@@ 2 2 -104.336345425142113
|
|||
|
@@ 2 3 -104.002326337961506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2454 % / 0.9219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2015
|
|||
|
|
|||
|
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 | 16 | | 0.886392 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.416173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034544 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2207 % / 0.8161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7699
|
|||
|
|
|||
|
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 | 16 | | -0.420159 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.855472 |
|
|||
|
| 6 5 | 2 1 | 67 | | -0.270425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9858 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2002 % / 0.8140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.290443 |
|
|||
|
| 6 5 | 2 1 | 67 | | 0.928606 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.021211 |
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033481 |
|
|||
|
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.022197 |
|
|||
|
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.030082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198983
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020142
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27720
|
|||
|
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 0.5252828955 14.2936746875
|
|||
|
2 0.6053796344 16.4732178241
|
|||
|
3 0.9753063533 26.5394359017
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -104.375896437339534
|
|||
|
@@ 3 2 -104.295799698425768
|
|||
|
@@ 3 3 -103.925872979521728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5106
|
|||
|
|
|||
|
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 | 16 | | 0.961757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.098983 |
|
|||
|
| 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.044604 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.062365 |
|
|||
|
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.043815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195259
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3194 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1156
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | 0.963416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.067415 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066207 |
|
|||
|
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.049347 |
|
|||
|
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0941 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9601
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 2 1 | 67 | | 0.951146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.040225 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.074305 |
|
|||
|
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.052231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039526
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55359
|
|||
|
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 0.5045153274 13.7285604130
|
|||
|
2 0.5648339077 15.3699124777
|
|||
|
3 0.8988529949 24.4590341916
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -104.396664005433834
|
|||
|
@@ 3 2 -104.336345425089632
|
|||
|
@@ 3 3 -104.002326337940900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2454 % / 0.9219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2015
|
|||
|
|
|||
|
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 | 16 | | 0.886392 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.416173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034544 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2207 % / 0.8161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7699
|
|||
|
|
|||
|
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 | 16 | | -0.420159 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.855472 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.270425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9858 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2002 % / 0.8140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | -0.290443 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.928606 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.021211 |
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.033481 |
|
|||
|
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.022197 |
|
|||
|
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.030082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198983
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020142
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 25992
|
|||
|
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 0.9238363656 25.1388662922
|
|||
|
2 1.0443878918 28.4192401891
|
|||
|
3 1.0484689974 28.5302927216
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -103.977342967179410
|
|||
|
@@ 4 2 -103.856791440966049
|
|||
|
@@ 4 3 -103.852710335365330
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5703
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.970561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.078725 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.045186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5844 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6526
|
|||
|
|
|||
|
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 | 32 | | 0.686096 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.686096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.049816 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.042090 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049816 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.042090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5517 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6347
|
|||
|
|
|||
|
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 | 32 | | 0.686374 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.686374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049742 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195501
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042182
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51930
|
|||
|
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 0.9180314391 24.9809062074
|
|||
|
2 1.0374453790 28.2303248037
|
|||
|
3 1.0492303192 28.5510093410
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -103.983147893662760
|
|||
|
@@ 4 2 -103.863733953847458
|
|||
|
@@ 4 3 -103.851949013590342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2595 % / 1.0245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.984264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.035079 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.022740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4109 % / 1.0764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1384
|
|||
|
|
|||
|
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 | 32 | | 0.693342 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.693342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025689 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4316 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4237 % / 1.1447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9222
|
|||
|
|
|||
|
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 | 32 | | 0.696713 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.696713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025575 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025047
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 29465
|
|||
|
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 0.5254296988 14.2976694094
|
|||
|
2 0.5597411107 15.2313304208
|
|||
|
3 0.6633809200 18.0515130911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -104.375749634006780
|
|||
|
@@ 5 2 -104.341438222127039
|
|||
|
@@ 5 3 -104.237798412829761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5533 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.842453 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.480280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.052563 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.067037 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.073428 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.096207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3809 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5441
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.473398 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.251605 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.808311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.078778 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067698 |
|
|||
|
| 6 1 2 1 | 6 1 1 2 | 62 28 | 3167 | 0.044560 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.045011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0270
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.942889 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.223787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.083062 |
|
|||
|
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.043007 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.068718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039020
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 58815
|
|||
|
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 0.4795739327 13.0498705403
|
|||
|
2 0.5583730336 15.1941031502
|
|||
|
3 0.6531439488 17.7729509352
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -104.421605400088225
|
|||
|
@@ 5 2 -104.342806299191906
|
|||
|
@@ 5 3 -104.248035384006428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1329 % / 0.5369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.827596 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.520296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004520 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.004156 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003466 |
|
|||
|
| 5 1 1 1 | 4 1 2 2 | 32 28 | (+) 3137 | 0.004116 |
|
|||
|
| 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.003738 |
|
|||
|
| 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.004898 |
|
|||
|
| 5 1 1 1 | 8 1 2 2 | 36 28 | (-) 3141 | 0.005502 |
|
|||
|
| 5 1 1 1 | 11 1 2 2 | 39 28 | (-) 3144 | -0.003987 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.011475 |
|
|||
|
| 5 1 1 1 | 2 2 1 2 | 2 29 | (+) 3222 | 0.004582 |
|
|||
|
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.010100 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.005625 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010498 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.008428 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003465 |
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 3226 | -0.003442 |
|
|||
|
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005886 |
|
|||
|
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.003847 |
|
|||
|
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007247 |
|
|||
|
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.006453 |
|
|||
|
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003366 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.014134 |
|
|||
|
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.005954 |
|
|||
|
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.012925 |
|
|||
|
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.006770 |
|
|||
|
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.006987 |
|
|||
|
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008334 |
|
|||
|
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006769 |
|
|||
|
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004444 |
|
|||
|
| 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.004104 |
|
|||
|
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008334 |
|
|||
|
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006769 |
|
|||
|
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004444 |
|
|||
|
| 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.004104 |
|
|||
|
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | 0.004206 |
|
|||
|
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.003693 |
|
|||
|
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005059 |
|
|||
|
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003804 |
|
|||
|
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003433 |
|
|||
|
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007073 |
|
|||
|
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | 0.005167 |
|
|||
|
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.006776 |
|
|||
|
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.011712 |
|
|||
|
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | 0.005387 |
|
|||
|
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.007780 |
|
|||
|
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004232 |
|
|||
|
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.006055 |
|
|||
|
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003433 |
|
|||
|
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.006055 |
|
|||
|
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.007073 |
|
|||
|
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006776 |
|
|||
|
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.011712 |
|
|||
|
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | 0.005167 |
|
|||
|
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | 0.005387 |
|
|||
|
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.007780 |
|
|||
|
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004232 |
|
|||
|
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005059 |
|
|||
|
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003804 |
|
|||
|
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | 0.004624 |
|
|||
|
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.007936 |
|
|||
|
| 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.003700 |
|
|||
|
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.004593 |
|
|||
|
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.007936 |
|
|||
|
| 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.003700 |
|
|||
|
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.004593 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.012427 |
|
|||
|
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.013271 |
|
|||
|
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.009569 |
|
|||
|
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.011078 |
|
|||
|
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.007038 |
|
|||
|
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | 0.003826 |
|
|||
|
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.006810 |
|
|||
|
| 6 5 2 5 | 14 6 1 1 | 70 90 | (-) 10305 | 0.003565 |
|
|||
|
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.005110 |
|
|||
|
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.006313 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.013580 |
|
|||
|
| 1 5 5 5 | 24 2 1 1 | 112 86 | (-) 9887 | -0.007209 |
|
|||
|
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010543 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006335 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.005221 |
|
|||
|
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.009185 |
|
|||
|
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.010705 |
|
|||
|
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005414 |
|
|||
|
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004047 |
|
|||
|
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003999 |
|
|||
|
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.006445 |
|
|||
|
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | 0.003419 |
|
|||
|
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003556 |
|
|||
|
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.007754 |
|
|||
|
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006338 |
|
|||
|
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003442 |
|
|||
|
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | 0.003732 |
|
|||
|
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.006473 |
|
|||
|
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.007776 |
|
|||
|
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.005666 |
|
|||
|
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.003728 |
|
|||
|
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.005737 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007221 |
|
|||
|
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003732 |
|
|||
|
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003999 |
|
|||
|
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006445 |
|
|||
|
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | 0.003419 |
|
|||
|
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | 0.004047 |
|
|||
|
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007754 |
|
|||
|
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006338 |
|
|||
|
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003442 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003556 |
|
|||
|
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.006473 |
|
|||
|
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.007776 |
|
|||
|
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.005666 |
|
|||
|
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.003728 |
|
|||
|
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | 0.003732 |
|
|||
|
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.005737 |
|
|||
|
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007221 |
|
|||
|
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2919 % / 1.1077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.524701 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.283746 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.784877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.041005 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.028944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2046 % / 0.8760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.942776 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.257411 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.021023 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.040378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020791
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27712
|
|||
|
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 0.5177012190 14.0873667751
|
|||
|
2 0.5852509040 15.9254872067
|
|||
|
3 0.9284713220 25.2649898718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -104.383478113848881
|
|||
|
@@ 6 2 -104.315928428856097
|
|||
|
@@ 6 3 -103.972708010774468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.935603 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.277403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050204 |
|
|||
|
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.040980 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.069951 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.058741 |
|
|||
|
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.042588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196198
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6760
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.281524 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.904767 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.223508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053359 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.085277 |
|
|||
|
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.046981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.222880 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.930950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.040623 |
|
|||
|
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.046769 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.040412 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.059426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039259
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55341
|
|||
|
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 0.5082218854 13.8294209875
|
|||
|
2 0.5682280038 15.4622705289
|
|||
|
3 0.8946737502 24.3453111590
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -104.392957447407198
|
|||
|
@@ 6 2 -104.332951329057622
|
|||
|
@@ 6 3 -104.006505582616057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1519 % / 0.7546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.889640 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.416518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.033919 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.024864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2645 % / 1.0077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.428067 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.845620 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.281743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.026793 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.032194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2485 % / 1.0433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.299969 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.921930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026288 |
|
|||
|
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030860 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022732
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27712
|
|||
|
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 0.5177012190 14.0873667758
|
|||
|
2 0.5852509040 15.9254872073
|
|||
|
3 0.9284713220 25.2649898721
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -104.383478113822733
|
|||
|
@@ 7 2 -104.315928428832194
|
|||
|
@@ 7 3 -103.972708010761366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.935603 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.277403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050204 |
|
|||
|
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.040980 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.069951 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.058741 |
|
|||
|
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.042588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196198
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6760
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.281524 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.904767 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.223508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053359 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.085277 |
|
|||
|
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.046981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2650 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.222880 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.930950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.046769 |
|
|||
|
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | 0.040623 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.040412 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039259
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55341
|
|||
|
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 0.5082218854 13.8294209875
|
|||
|
2 0.5682280038 15.4622705303
|
|||
|
3 0.8946737502 24.3453111596
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -104.392957447408634
|
|||
|
@@ 7 2 -104.332951329006320
|
|||
|
@@ 7 3 -104.006505582595750
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1519 % / 0.7546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.889640 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.416518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.033919 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.024864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2645 % / 1.0077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.428067 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.845620 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.281743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.026793 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.032194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198724
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2485 % / 1.0433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.299969 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.921930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026288 |
|
|||
|
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030860 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022732
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 25984
|
|||
|
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 0.9329993571 25.3882039748
|
|||
|
2 1.0977520757 29.8713534978
|
|||
|
3 1.1017008549 29.9788052482
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -103.968179975666644
|
|||
|
@@ 8 2 -103.803427257157693
|
|||
|
@@ 8 3 -103.799478477869741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2323 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.977739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.044543 |
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.056439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196196
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5429
|
|||
|
|
|||
|
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 | 33 | | 0.662234 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.662234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.044508 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.044508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9387
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9405
|
|||
|
|
|||
|
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 | 33 | | 0.663083 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.197435 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.663083 |
|
|||
|
| 7 2 | 2 1 | 18 | | -0.197435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.044183 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.044183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196025
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039677
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51912
|
|||
|
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 0.9191080773 25.0102030215
|
|||
|
2 1.0893605909 29.6430095818
|
|||
|
3 1.0999004490 29.9298137117
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -103.982071255520850
|
|||
|
@@ 8 2 -103.811818741921073
|
|||
|
@@ 8 3 -103.801278883761299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1297 % / 0.8058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.985580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.029223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199062
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7153 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3416 % / 0.9431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7659
|
|||
|
|
|||
|
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 | 33 | | 0.659709 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.224137 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.659709 |
|
|||
|
| 7 2 | 2 1 | 18 | | 0.224137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008242 |
|
|||
|
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007515 |
|
|||
|
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.005624 |
|
|||
|
| 6 3 1 1 | 16 1 1 1 | 16 1 | (-) 6226 | -0.004559 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006458 |
|
|||
|
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.005228 |
|
|||
|
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007867 |
|
|||
|
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008417 |
|
|||
|
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004654 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.012102 |
|
|||
|
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.004986 |
|
|||
|
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005475 |
|
|||
|
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007835 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004541 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004567 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.005693 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.012652 |
|
|||
|
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.007624 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005693 |
|
|||
|
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.013300 |
|
|||
|
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005935 |
|
|||
|
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.011051 |
|
|||
|
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.005618 |
|
|||
|
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004936 |
|
|||
|
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004534 |
|
|||
|
| 7 2 1 1 | 16 1 1 1 | 16 1 | (-) 12949 | -0.004559 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006458 |
|
|||
|
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.005228 |
|
|||
|
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.012102 |
|
|||
|
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.004986 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005475 |
|
|||
|
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007835 |
|
|||
|
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004541 |
|
|||
|
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007867 |
|
|||
|
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.008417 |
|
|||
|
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004567 |
|
|||
|
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.012652 |
|
|||
|
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.007624 |
|
|||
|
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004654 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004936 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004534 |
|
|||
|
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005935 |
|
|||
|
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.011051 |
|
|||
|
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005618 |
|
|||
|
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.013300 |
|
|||
|
| 8 1 1 1 | 1 6 1 2 | 1 33 | (-) 21449 | 0.004748 |
|
|||
|
| 8 1 1 1 | 5 6 1 2 | 5 33 | (+) 21453 | 0.005195 |
|
|||
|
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.007831 |
|
|||
|
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004931 |
|
|||
|
| 8 1 1 1 | 8 6 1 2 | 8 33 | (-) 21456 | 0.004540 |
|
|||
|
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005675 |
|
|||
|
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.005547 |
|
|||
|
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011319 |
|
|||
|
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.010445 |
|
|||
|
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005266 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.017558 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.021980 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007897 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010476 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.013741 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.017013 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.018946 |
|
|||
|
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.011115 |
|
|||
|
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013920 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.007304 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.009622 |
|
|||
|
| 6 1 3 1 | 4 6 1 2 | 36 33 | (-) 21484 | -0.004688 |
|
|||
|
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.006437 |
|
|||
|
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007961 |
|
|||
|
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013105 |
|
|||
|
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.012180 |
|
|||
|
| 8 2 1 2 | 1 11 1 1 | 1 65 | (-) 23241 | 0.004748 |
|
|||
|
| 8 2 1 2 | 5 11 1 1 | 5 65 | (+) 23245 | 0.005195 |
|
|||
|
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.007831 |
|
|||
|
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004931 |
|
|||
|
| 8 2 1 2 | 8 11 1 1 | 8 65 | (-) 23248 | 0.004540 |
|
|||
|
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.005624 |
|
|||
|
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005266 |
|
|||
|
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013105 |
|
|||
|
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.012180 |
|
|||
|
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005675 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.017558 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.021980 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007897 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010476 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.013741 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.017013 |
|
|||
|
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.005547 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.018946 |
|
|||
|
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.011115 |
|
|||
|
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013920 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007304 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.009622 |
|
|||
|
| 6 2 3 2 | 4 11 1 1 | 36 65 | (-) 23276 | -0.004688 |
|
|||
|
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006437 |
|
|||
|
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007961 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008242 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011319 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007515 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.010445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198711
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3979 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3943 % / 1.2079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8369
|
|||
|
|
|||
|
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 | 33 | | 0.670172 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.202603 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.670172 |
|
|||
|
| 7 2 | 2 1 | 18 | | -0.202603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008502 |
|
|||
|
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007834 |
|
|||
|
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006147 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006724 |
|
|||
|
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.005394 |
|
|||
|
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005558 |
|
|||
|
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007978 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.005103 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.017387 |
|
|||
|
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005978 |
|
|||
|
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005558 |
|
|||
|
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007978 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.005581 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.020175 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.005103 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.014850 |
|
|||
|
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.007290 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.010117 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011907 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.009680 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015238 |
|
|||
|
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008036 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.009680 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008775 |
|
|||
|
| 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | 0.005764 |
|
|||
|
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.013869 |
|
|||
|
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.006162 |
|
|||
|
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.011551 |
|
|||
|
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005893 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.005352 |
|
|||
|
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.006223 |
|
|||
|
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.005125 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006724 |
|
|||
|
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.005394 |
|
|||
|
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.017387 |
|
|||
|
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.005978 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005558 |
|
|||
|
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.007978 |
|
|||
|
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.020175 |
|
|||
|
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.014850 |
|
|||
|
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.007290 |
|
|||
|
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005558 |
|
|||
|
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.007978 |
|
|||
|
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011907 |
|
|||
|
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015238 |
|
|||
|
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008036 |
|
|||
|
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008775 |
|
|||
|
| 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | -0.005764 |
|
|||
|
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.006162 |
|
|||
|
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.011551 |
|
|||
|
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005893 |
|
|||
|
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.013869 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.005352 |
|
|||
|
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.006223 |
|
|||
|
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.005125 |
|
|||
|
| 8 1 1 1 | 5 6 1 2 | 5 33 | (+) 21453 | -0.005331 |
|
|||
|
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008009 |
|
|||
|
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.005742 |
|
|||
|
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005657 |
|
|||
|
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.011912 |
|
|||
|
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.011047 |
|
|||
|
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005277 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.018087 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.022547 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.008022 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010640 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.014067 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.017343 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.019552 |
|
|||
|
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.011239 |
|
|||
|
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.014420 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007440 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.009744 |
|
|||
|
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006384 |
|
|||
|
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008215 |
|
|||
|
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.013406 |
|
|||
|
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.012421 |
|
|||
|
| 8 2 1 2 | 5 11 1 1 | 5 65 | (+) 23245 | 0.005331 |
|
|||
|
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008009 |
|
|||
|
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006147 |
|
|||
|
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005277 |
|
|||
|
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013406 |
|
|||
|
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.012421 |
|
|||
|
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005742 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018087 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.022547 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.008022 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010640 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.014067 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.017343 |
|
|||
|
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.005657 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.019552 |
|
|||
|
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.011239 |
|
|||
|
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.014420 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007440 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.009744 |
|
|||
|
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006384 |
|
|||
|
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008215 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008502 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011912 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007834 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.011047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005063
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 112
|
|||
|
Number of t2 amplitudes : 29693
|
|||
|
Total number of amplitudes in ccsd : 29805
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -104.9011793328077147
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -104.9096084175266128
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -104.9097239883643056
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -104.9098520497045257
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -104.9098700394511070
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -104.9098648596573184
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -104.9098648897412716
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -104.9098651581953305
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -104.9098651139263012
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -104.9098651159409599
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -104.909865115941
|
|||
|
Final 2-norm of the CC vector function: 2.26202244D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -104.5582614670
|
|||
|
|
|||
|
Total RSTAR energy: -104.9011793328
|
|||
|
|
|||
|
Total CC3 energy: -104.9098651159
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 29805
|
|||
|
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= 0.667644
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5431604266 14.7801470571
|
|||
|
2 0.5687396021 15.4761918289
|
|||
|
3 0.6639808461 18.0678379116
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -104.366704689293627
|
|||
|
@@ 1 2 -104.341125513813267
|
|||
|
@@ 1 3 -104.245884269827769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.944987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.104399 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048192 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5878
|
|||
|
|
|||
|
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 | 85 | | 0.956527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.102657 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.078441 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.052075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5957 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.933440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.124422 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.059836 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.077345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050613
|
|||
|
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= 0.663981
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.543154 14.779983
|
|||
|
2 0.568737 15.476126
|
|||
|
3 0.663984 18.067929
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -104.245880939028979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.944991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.104399 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048192 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5885
|
|||
|
|
|||
|
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 | 85 | | 0.956535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.102633 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.078419 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.052064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.933450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.124392 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.059831 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.077324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050606
|
|||
|
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= 0.568737
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.543208 14.781439
|
|||
|
2 0.568682 15.474629
|
|||
|
|
|||
|
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -104.341182938465039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4732 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.945383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.103512 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048052 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194395
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6066
|
|||
|
|
|||
|
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 | 85 | | 0.956694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.101880 |
|
|||
|
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.077970 |
|
|||
|
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.051971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042428
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.543208
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.543220 14.781778
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -104.366644759386659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4853 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.945446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.103291 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048015 |
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194407
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046967
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 59498
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.653118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4778321993 13.0024755637
|
|||
|
2 0.5542267393 15.0812767433
|
|||
|
3 0.6506331033 17.7046273548
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -104.432032916616237
|
|||
|
@@ 1 2 -104.355638376611481
|
|||
|
@@ 1 3 -104.259232012598389
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9788 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3631 % / 0.6581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.824756 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.520284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.033223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198976
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3658 % / 1.2943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.507504 |
|
|||
|
| 1 1 | 2 2 | 29 | | -0.277468 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.796622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4223 % / 1.4547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2303
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.936572 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.256922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.048749 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.046123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027401
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.650633
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477827 13.002338
|
|||
|
2 0.554220 15.081103
|
|||
|
3 0.650626 17.704431
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -104.259239229336941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9788 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3631 % / 0.6581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.824763 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.520274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.033223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198976
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3658 % / 1.2943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.507494 |
|
|||
|
| 1 1 | 2 2 | 29 | | -0.277475 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.796626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4223 % / 1.4547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2303
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | 0.936571 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.256922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.048749 |
|
|||
|
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.046123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027401
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554220
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477778 13.000996
|
|||
|
2 0.554222 15.081160
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -104.355642671293040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3592 % / 0.6545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.824557 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.520673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.032922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3629 % / 1.2832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.508149 |
|
|||
|
| 1 1 | 2 2 | 29 | | -0.277534 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.796286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025660
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.477778
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.477741 12.999991
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -104.432124237670251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9915 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3564 % / 0.6521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.824580 |
|
|||
|
| 5 5 | 1 1 | 85 | | -0.520693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.032677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020085
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27720
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.975306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5223319183 14.2133745128
|
|||
|
2 0.6051976540 16.4682658852
|
|||
|
3 0.9734865219 26.4899157694
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -104.387533197686309
|
|||
|
@@ 2 2 -104.304667461968393
|
|||
|
@@ 2 3 -103.936378594086932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8225
|
|||
|
|
|||
|
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 | 16 | | 0.953949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.080387 |
|
|||
|
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.051511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.958718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
|
|||
|
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
|
|||
|
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 2 1 | 67 | | 0.944086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058968 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.105720 |
|
|||
|
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.057155 |
|
|||
|
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046555
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.973487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522330 14.213335
|
|||
|
2 0.605196 16.468215
|
|||
|
3 0.973488 26.489943
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -103.936377592575994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8225
|
|||
|
|
|||
|
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 | 16 | | 0.953948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.080387 |
|
|||
|
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.051511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.958718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
|
|||
|
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
|
|||
|
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 2 1 | 67 | | 0.944086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058967 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.105719 |
|
|||
|
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.057155 |
|
|||
|
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046555
|
|||
|
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= 0.605196
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522438 14.216252
|
|||
|
2 0.605032 16.463761
|
|||
|
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= 0.605032
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522438 14.216249
|
|||
|
2 0.605032 16.463757
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -104.304833153966229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 16 | | 0.955006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.124239 |
|
|||
|
| 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049937 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.077407 |
|
|||
|
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.050503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.959338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.081984 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.076746 |
|
|||
|
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054311 |
|
|||
|
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042697
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522460 14.216867
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -104.387404833935776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9197
|
|||
|
|
|||
|
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 | 16 | | 0.955228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.123412 |
|
|||
|
| 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049815 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.076878 |
|
|||
|
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.050314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55359
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.898853
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5037742862 13.7083956566
|
|||
|
2 0.5643572283 15.3569413712
|
|||
|
3 0.8976507597 24.4263197089
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -104.406090829749942
|
|||
|
@@ 2 2 -104.345507887630461
|
|||
|
@@ 2 3 -104.012214356227105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8841
|
|||
|
|
|||
|
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 | 16 | | 0.894936 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.393885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6639 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5934
|
|||
|
|
|||
|
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 | 16 | | -0.392282 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.865696 |
|
|||
|
| 6 5 | 2 1 | 67 | | -0.274575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042248 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5398 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.288544 |
|
|||
|
| 6 5 | 2 1 | 67 | | 0.926736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.034817 |
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.049533 |
|
|||
|
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
|
|||
|
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024168
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.897651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503770 13.708290
|
|||
|
2 0.564354 15.356866
|
|||
|
3 0.897649 24.426283
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -104.012215715606672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8841
|
|||
|
|
|||
|
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 | 16 | | 0.894941 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.393875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5935
|
|||
|
|
|||
|
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 | 16 | | -0.392269 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.865702 |
|
|||
|
| 6 5 | 2 1 | 67 | | -0.274574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042249 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5398 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.1342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 66 | | 0.288538 |
|
|||
|
| 6 5 | 2 1 | 67 | | 0.926738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.034817 |
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.049533 |
|
|||
|
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
|
|||
|
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024168
|
|||
|
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= 0.564354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503661 13.705325
|
|||
|
2 0.564297 15.355291
|
|||
|
|
|||
|
Converged root to diff. 0.000058 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -104.345568545521417
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3341 % / 1.1966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0207
|
|||
|
|
|||
|
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 | 16 | | 0.894224 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.396028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043799 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6995 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2758 % / 1.0247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7117
|
|||
|
|
|||
|
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 | 16 | | -0.394623 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.865027 |
|
|||
|
| 6 5 | 2 1 | 67 | | -0.273951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.041154 |
|
|||
|
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198695
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022808
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.503661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503646 13.704898
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -104.406219376225110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3321 % / 1.1910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0410
|
|||
|
|
|||
|
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 | 16 | | 0.894266 |
|
|||
|
| 6 5 | 1 1 | 66 | | 0.396036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043589 |
|
|||
|
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024682
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27720
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.975306
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5223319182 14.2133745117
|
|||
|
2 0.6051976540 16.4682658851
|
|||
|
3 0.9734865219 26.4899157698
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -104.387533197725105
|
|||
|
@@ 3 2 -104.304667461973395
|
|||
|
@@ 3 3 -103.936378594072977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8225
|
|||
|
|
|||
|
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 | 16 | | 0.953949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.080387 |
|
|||
|
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.051511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | 0.958718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
|
|||
|
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
|
|||
|
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 2 1 | 67 | | 0.944086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.058968 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.105720 |
|
|||
|
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.057155 |
|
|||
|
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046555
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.973487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522330 14.213335
|
|||
|
2 0.605196 16.468215
|
|||
|
3 0.973488 26.489943
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -103.936377592562010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8225
|
|||
|
|
|||
|
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 | 16 | | 0.953948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.080387 |
|
|||
|
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.051511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | 0.958718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
|
|||
|
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
|
|||
|
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1780
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 2 1 | 67 | | 0.944086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.058967 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.105719 |
|
|||
|
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.057155 |
|
|||
|
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9548
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046555
|
|||
|
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= 0.605196
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522438 14.216252
|
|||
|
2 0.605032 16.463761
|
|||
|
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= 0.605032
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522438 14.216249
|
|||
|
2 0.605032 16.463757
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -104.304833153967948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 16 | | 0.955006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.124239 |
|
|||
|
| 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049937 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.077407 |
|
|||
|
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.050503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | 0.959338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.081984 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.076746 |
|
|||
|
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054311 |
|
|||
|
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042697
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522460 14.216867
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -104.387404833955813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9197
|
|||
|
|
|||
|
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 | 16 | | 0.955228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.123412 |
|
|||
|
| 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049815 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.076878 |
|
|||
|
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.050314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9688
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55359
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.898853
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5037742862 13.7083956562
|
|||
|
2 0.5643572283 15.3569413709
|
|||
|
3 0.8976507597 24.4263197092
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -104.406090829765787
|
|||
|
@@ 3 2 -104.345507887641674
|
|||
|
@@ 3 3 -104.012214356216191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8841
|
|||
|
|
|||
|
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 | 16 | | 0.894936 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.393885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6639 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5934
|
|||
|
|
|||
|
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 | 16 | | -0.392282 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.865696 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.274575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042248 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5398 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | -0.288544 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.926736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.034817 |
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.049533 |
|
|||
|
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
|
|||
|
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024168
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.897651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503770 13.708290
|
|||
|
2 0.564354 15.356866
|
|||
|
3 0.897649 24.426283
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -104.012215715595772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8841
|
|||
|
|
|||
|
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 | 16 | | 0.894941 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.393875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5935
|
|||
|
|
|||
|
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 | 16 | | -0.392269 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.865702 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.274574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042249 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5398 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 1.1342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 66 | | -0.288538 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.926738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.034817 |
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.049533 |
|
|||
|
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
|
|||
|
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024168
|
|||
|
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= 0.564354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503661 13.705325
|
|||
|
2 0.564297 15.355291
|
|||
|
|
|||
|
Converged root to diff. 0.000058 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -104.345568545526277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3341 % / 1.1966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0207
|
|||
|
|
|||
|
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 | 16 | | 0.894224 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.396028 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043799 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6995 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2758 % / 1.0247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7117
|
|||
|
|
|||
|
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 | 16 | | -0.394623 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.865027 |
|
|||
|
| 7 5 | 2 1 | 67 | | 0.273951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.041154 |
|
|||
|
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198695
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022808
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.503661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.503646 13.704898
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -104.406219376231419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3321 % / 1.1910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0410
|
|||
|
|
|||
|
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 | 16 | | 0.894266 |
|
|||
|
| 7 5 | 1 1 | 66 | | 0.396036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043589 |
|
|||
|
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024682
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 25992
|
|||
|
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= 1.048469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9210055530 25.0618359633
|
|||
|
2 1.0405128508 28.3137949594
|
|||
|
3 1.0447003248 28.4277419232
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -103.988859562900146
|
|||
|
@@ 4 2 -103.869352265107651
|
|||
|
@@ 4 3 -103.865164791112633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.962791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097697 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7302 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8665
|
|||
|
|
|||
|
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 | 32 | | 0.679384 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.679384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066793 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054835 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066793 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7071 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8589
|
|||
|
|
|||
|
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 | 32 | | 0.679706 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.679706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.066634 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.054874 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066634 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050171
|
|||
|
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= 1.044700
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.921004 25.061806
|
|||
|
2 1.040515 28.313856
|
|||
|
3 1.044695 28.427588
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -103.865170442197140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.962791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097697 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7326 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8673
|
|||
|
|
|||
|
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 | 32 | | 0.679393 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.679393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066769 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054815 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066769 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7071 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8589
|
|||
|
|
|||
|
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 | 32 | | 0.679706 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.679706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.066634 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.054874 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066634 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050171
|
|||
|
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= 1.040515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.921010 25.061952
|
|||
|
2 1.040518 28.313922
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -103.869347587868077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.962811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097647 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193811
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8683
|
|||
|
|
|||
|
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 | 32 | | 0.679406 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.679406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066734 |
|
|||
|
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054787 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066734 |
|
|||
|
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054787 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193635
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050056
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.921010
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.921062 25.063362
|
|||
|
|
|||
|
Converged root to diff. -0.000052 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -103.988803499203598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9767 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.963166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.096868 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049085
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51930
|
|||
|
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= 1.049230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9163466545 24.9350608858
|
|||
|
2 1.0341899217 28.1417393065
|
|||
|
3 1.0452400316 28.4424280910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -103.993518461415036
|
|||
|
@@ 4 2 -103.875675194203978
|
|||
|
@@ 4 3 -103.864625084361066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3741 % / 1.3741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.982178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044547 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6386 % / 1.5291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7180
|
|||
|
|
|||
|
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 | 32 | | 0.690913 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.690913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034468 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6554 % / 1.7055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4308
|
|||
|
|
|||
|
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 | 32 | | 0.693887 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.693887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.034577 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030731
|
|||
|
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= 1.045240
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.916337 24.934811
|
|||
|
2 1.034174 28.141304
|
|||
|
3 1.045224 28.441994
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -103.864641027833770
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3741 % / 1.3741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.982178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044547 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6386 % / 1.5291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7180
|
|||
|
|
|||
|
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 | 32 | | 0.690913 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.690913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034468 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6554 % / 1.7055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4308
|
|||
|
|
|||
|
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 | 32 | | 0.693887 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.693887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.034577 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030731
|
|||
|
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= 1.034174
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.916350 24.935152
|
|||
|
2 1.034194 28.141851
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -103.875671096462611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2537 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3736 % / 1.3728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.982188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044507 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6373 % / 1.5266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7241
|
|||
|
|
|||
|
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 | 32 | | 0.690929 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.690929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034415 |
|
|||
|
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029420
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.916350
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.916363 24.935501
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -103.993502272779324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3670 % / 1.3568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 9 | | 0.982287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044077 |
|
|||
|
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198269
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026259
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 29465
|
|||
|
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= 0.663381
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5239013017 14.2560796095
|
|||
|
2 0.5569811177 15.1562271926
|
|||
|
3 0.6627061381 18.0331513412
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -104.385963814211635
|
|||
|
@@ 5 2 -104.352883998198095
|
|||
|
@@ 5 3 -104.247158977875472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.826269 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.496450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062545 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.081379 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079694 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.110535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.500559 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.239430 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.786623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.093433 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082508 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.062195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.941218 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.211016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.095586 |
|
|||
|
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049181 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.083741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043653
|
|||
|
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= 0.662706
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523901 14.256077
|
|||
|
2 0.556981 15.156219
|
|||
|
3 0.662706 18.033138
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -104.247159465614232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.826269 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.496449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062545 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.081379 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079694 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.110535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9373 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.500558 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.239432 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.786624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.093433 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082508 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.062194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4711
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.941218 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.211017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.095586 |
|
|||
|
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049181 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.083741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043653
|
|||
|
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= 0.556981
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523919 14.256575
|
|||
|
2 0.557024 15.157404
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -104.352840742226164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1525
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.826653 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.496239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062178 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080844 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079462 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.109976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9941 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.500006 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.239638 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.787268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.092788 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081841 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.061528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049014
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.523919
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523925 14.256733
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -104.385939794754563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5301 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.826696 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.496284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062083 |
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080699 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079395 |
|
|||
|
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.109807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194453
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046776
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 58815
|
|||
|
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= 0.653144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4802731253 13.0688965374
|
|||
|
2 0.5563553080 15.1391980446
|
|||
|
3 0.6527767230 17.7629582133
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -104.429591990671625
|
|||
|
@@ 5 2 -104.353509807892465
|
|||
|
@@ 5 3 -104.257088392923450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1645 % / 0.6657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.823739 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.524793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199168
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3867 % / 1.4756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.533174 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.271081 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.780781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.052340 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2599 % / 1.1153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4686
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.946807 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.239068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.024412 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.048974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198620
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023454
|
|||
|
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= 0.652777
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480273 13.068880
|
|||
|
2 0.556354 15.139169
|
|||
|
3 0.652776 17.762938
|
|||
|
|
|||
|
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 -104.257089152595711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1645 % / 0.6657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.823738 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.524795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199168
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3867 % / 1.4756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.533176 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.271080 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.780780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.052340 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2599 % / 1.1153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4686
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 1 | 90 | | 0.946807 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.239067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.024412 |
|
|||
|
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.048974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198620
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023454
|
|||
|
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= 0.556354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480216 13.067353
|
|||
|
2 0.556374 15.139693
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -104.353491613224747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0674 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1636 % / 0.6614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.823741 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.524853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3838 % / 1.4620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.533167 |
|
|||
|
| 1 5 | 2 1 | 90 | | -0.271241 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.780837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.051889 |
|
|||
|
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027172
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.480216
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480177 13.066280
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -104.429688158470228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1789 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1629 % / 0.6582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 1 | 89 | | 0.823724 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.524922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199177
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018123
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27712
|
|||
|
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= 0.928471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5177157637 14.0877625579
|
|||
|
2 0.5826311185 15.8541992185
|
|||
|
3 0.9255319263 25.1850048452
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -104.392149352229524
|
|||
|
@@ 6 2 -104.327233997428408
|
|||
|
@@ 6 3 -103.984333189638008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.928724 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.282871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058487 |
|
|||
|
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045918 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.085782 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.068097 |
|
|||
|
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.046348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.288518 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.895261 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.219449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.068839 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.110246 |
|
|||
|
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.053168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.212729 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.926260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.055398 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.057575 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.088196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045662
|
|||
|
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= 0.925532
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517713 14.087693
|
|||
|
2 0.582629 15.854141
|
|||
|
3 0.925532 25.185007
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -103.984333108086972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.928725 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.282869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058487 |
|
|||
|
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045918 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.085782 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.068098 |
|
|||
|
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.046348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.288517 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.895260 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.219453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.068838 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.110245 |
|
|||
|
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.053168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.212725 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.926261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.055398 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.057575 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.088195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045662
|
|||
|
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= 0.582629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517575 14.083920
|
|||
|
2 0.582711 15.856363
|
|||
|
|
|||
|
Converged root to diff. -0.000082 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -104.327154482098635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.929411 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.282707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057587 |
|
|||
|
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045470 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.083585 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066760 |
|
|||
|
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.045924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.288300 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.896297 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.219829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.066532 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.106803 |
|
|||
|
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.052571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047697
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.517575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517555 14.083386
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -104.392310185127045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.929501 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.282737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057454 |
|
|||
|
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045388 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.083234 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066558 |
|
|||
|
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.045857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195355
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042854
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55341
|
|||
|
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= 0.894674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5089942008 13.8504367587
|
|||
|
2 0.5664383176 15.4135706917
|
|||
|
3 0.8913869004 24.2558714278
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -104.400870915138839
|
|||
|
@@ 6 2 -104.343426798330498
|
|||
|
@@ 6 3 -104.018478215493488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.887147 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.418493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022888 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041917 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.029107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.436746 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.839751 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.278456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.034307 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.041963 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 1.4767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.291398 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.921572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033311 |
|
|||
|
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.037036 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.043594 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027018
|
|||
|
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= 0.891387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508986 13.850226
|
|||
|
2 0.566428 15.413301
|
|||
|
3 0.891380 24.255695
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -104.018484688754953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.887138 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.418512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022889 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041916 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.029107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.436751 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.839752 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.278446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.034307 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.041963 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 1.4766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 17 | | 0.291379 |
|
|||
|
| 6 1 | 2 2 | 18 | | 0.921578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033312 |
|
|||
|
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.037036 |
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.043594 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.031077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027018
|
|||
|
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= 0.566428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508770 13.844336
|
|||
|
2 0.566458 15.414104
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -104.343407196505268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 0.9348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.887029 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.419083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022282 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040835 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3434 % / 1.3099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | -0.435981 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.840396 |
|
|||
|
| 6 1 | 2 2 | 18 | | -0.278618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.033292 |
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.040676 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198340
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025716
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.508770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508737 13.843450
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -104.401127655900552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1924 % / 0.9316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3789
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 69 | | 0.887035 |
|
|||
|
| 6 1 | 1 2 | 17 | | 0.419131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022207 |
|
|||
|
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040712 |
|
|||
|
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021204
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 27712
|
|||
|
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= 0.928471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5177157637 14.0877625577
|
|||
|
2 0.5826311185 15.8541992183
|
|||
|
3 0.9255319263 25.1850048455
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -104.392149352235762
|
|||
|
@@ 7 2 -104.327233997435769
|
|||
|
@@ 7 3 -103.984333189629083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.928724 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.282871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058487 |
|
|||
|
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045918 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.085782 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.068097 |
|
|||
|
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.046348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.288518 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.895261 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.219449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.068839 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.110246 |
|
|||
|
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.053168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.212729 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.926260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.055398 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.057575 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.088196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045662
|
|||
|
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= 0.925532
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517713 14.087693
|
|||
|
2 0.582629 15.854141
|
|||
|
3 0.925532 25.185007
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -103.984333108078047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.928725 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.282869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058487 |
|
|||
|
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045918 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.085782 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.068098 |
|
|||
|
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.046348 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.288517 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.895260 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.219453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.068838 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.110245 |
|
|||
|
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.053168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.212725 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.926261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.055398 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.057575 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.088195 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194718
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045662
|
|||
|
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= 0.582629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517575 14.083920
|
|||
|
2 0.582711 15.856363
|
|||
|
|
|||
|
Converged root to diff. -0.000082 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -104.327154482102557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.929411 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.282707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057587 |
|
|||
|
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045470 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.083585 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066760 |
|
|||
|
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.045924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.288300 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.896297 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.219829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.066532 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.106803 |
|
|||
|
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.052571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047697
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.517575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.517555 14.083386
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -104.392310185127712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.929501 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.282737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057454 |
|
|||
|
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045388 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.083234 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066558 |
|
|||
|
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.045857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195355
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042854
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55341
|
|||
|
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= 0.894674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5089942008 13.8504367588
|
|||
|
2 0.5664383176 15.4135706914
|
|||
|
3 0.8913869005 24.2558714280
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -104.400870915135059
|
|||
|
@@ 7 2 -104.343426798341326
|
|||
|
@@ 7 3 -104.018478215485203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.887147 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.418493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022888 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041917 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.029107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.436746 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.839751 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.278456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.034307 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.041963 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 1.4767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3345
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.291398 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.921572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033311 |
|
|||
|
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.037036 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.043594 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.031078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027018
|
|||
|
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= 0.891387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508986 13.850226
|
|||
|
2 0.566428 15.413301
|
|||
|
3 0.891380 24.255695
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -104.018484688746696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.887138 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.418512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022889 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041916 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.029107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.436751 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.839752 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.278446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.034307 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.041963 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2557 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 1.4766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 17 | | -0.291379 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.921578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033312 |
|
|||
|
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.037036 |
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.043594 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.031077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027018
|
|||
|
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= 0.566428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508770 13.844336
|
|||
|
2 0.566458 15.414104
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -104.343407196510114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1933 % / 0.9348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.887029 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.419083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022282 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040835 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3434 % / 1.3099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | -0.435981 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.840396 |
|
|||
|
| 7 1 | 2 2 | 18 | | 0.278618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.033292 |
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.040676 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198340
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025716
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.508770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508737 13.843450
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -104.401127655896758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1924 % / 0.9316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3789
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 69 | | 0.887035 |
|
|||
|
| 7 1 | 1 2 | 17 | | 0.419131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022207 |
|
|||
|
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040712 |
|
|||
|
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021204
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 25984
|
|||
|
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= 1.101701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9322251821 25.3671375996
|
|||
|
2 1.0941147853 29.7723777920
|
|||
|
3 1.0984031498 29.8890701263
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -103.977639933867252
|
|||
|
@@ 8 2 -103.815750330663064
|
|||
|
@@ 8 3 -103.811461966151995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.971660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055283 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055283 |
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7669
|
|||
|
|
|||
|
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 | 33 | | 0.655795 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.655795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053866 |
|
|||
|
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053866 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060269 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9345
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3124 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0721
|
|||
|
|
|||
|
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 | 33 | | 0.657524 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.657524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.060159 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.050250 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060159 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.050250 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9365
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047697
|
|||
|
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= 1.098403
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.932225 25.367136
|
|||
|
2 1.094111 29.772265
|
|||
|
3 1.098404 29.889099
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -103.811460903938951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.971660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055283 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055283 |
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7668
|
|||
|
|
|||
|
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 | 33 | | 0.655795 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.655795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053866 |
|
|||
|
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053866 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060269 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9345
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3142 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6858 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0728
|
|||
|
|
|||
|
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 | 33 | | 0.657532 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.657532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.060140 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.050239 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060140 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.050239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9365
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047690
|
|||
|
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= 1.094111
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.932225 25.367135
|
|||
|
2 1.094118 29.772477
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -103.815746697258760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.971660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055282 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055282 |
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7725 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7683
|
|||
|
|
|||
|
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 | 33 | | 0.655815 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.655815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053840 |
|
|||
|
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053840 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060223 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9345
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051299
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.932225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.932254 25.367915
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -103.977611347458080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1200 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.972050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051299 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.053962 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.053962 |
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.067351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195059
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044182
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51912
|
|||
|
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= 1.099900
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9189060222 25.0047048217
|
|||
|
2 1.0869295952 29.5768588232
|
|||
|
3 1.0955082256 29.8102952307
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -103.990959093784468
|
|||
|
@@ 8 2 -103.822935520776795
|
|||
|
@@ 8 3 -103.814356890386861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 1.0831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9227
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.984348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5157 % / 1.3760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2016
|
|||
|
|
|||
|
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 | 33 | | 0.658523 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.221249 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.658523 |
|
|||
|
| 7 2 | 2 1 | 18 | | 0.221249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029916 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8088 % / 1.8804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0155
|
|||
|
|
|||
|
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 | 33 | | 0.666876 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.200235 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.666876 |
|
|||
|
| 7 2 | 2 1 | 18 | | -0.200235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010898 |
|
|||
|
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008867 |
|
|||
|
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006945 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007691 |
|
|||
|
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008328 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.014528 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.023530 |
|
|||
|
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.007261 |
|
|||
|
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.008328 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.028173 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032691 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.014528 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.021910 |
|
|||
|
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.009677 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.013047 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011837 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.011700 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015966 |
|
|||
|
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008156 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.011700 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008326 |
|
|||
|
| 8 3 3 1 | 7 1 1 2 | 67 16 | (-) 7522 | 0.006662 |
|
|||
|
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.019200 |
|
|||
|
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.007756 |
|
|||
|
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.013555 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.018714 |
|
|||
|
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | -0.010004 |
|
|||
|
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.008618 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.007691 |
|
|||
|
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.023530 |
|
|||
|
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.007261 |
|
|||
|
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.008328 |
|
|||
|
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032691 |
|
|||
|
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.021910 |
|
|||
|
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.009677 |
|
|||
|
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.008328 |
|
|||
|
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011837 |
|
|||
|
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015966 |
|
|||
|
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008156 |
|
|||
|
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008326 |
|
|||
|
| 5 2 3 1 | 27 1 1 2 | 67 16 | (-) 14245 | -0.006662 |
|
|||
|
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.007756 |
|
|||
|
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.013555 |
|
|||
|
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.019200 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.018714 |
|
|||
|
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | -0.010004 |
|
|||
|
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.008618 |
|
|||
|
| 5 6 3 5 | 6 2 1 1 | 46 67 | (+) 18457 | 0.029624 |
|
|||
|
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008662 |
|
|||
|
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014921 |
|
|||
|
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.012390 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.025861 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030704 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.011349 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.014467 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.016719 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.020224 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.025796 |
|
|||
|
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.013463 |
|
|||
|
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.016507 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007940 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.010351 |
|
|||
|
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006884 |
|
|||
|
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008551 |
|
|||
|
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.016514 |
|
|||
|
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.013761 |
|
|||
|
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008662 |
|
|||
|
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006945 |
|
|||
|
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.016514 |
|
|||
|
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.013761 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.025861 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.030704 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.011349 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.014467 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.016719 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.020224 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.025796 |
|
|||
|
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.013463 |
|
|||
|
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.016507 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007940 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.010351 |
|
|||
|
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006884 |
|
|||
|
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008551 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010898 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014921 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008867 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.012390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197292
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006559
|
|||
|
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= 1.095508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.918901 25.004562
|
|||
|
2 1.086913 29.576416
|
|||
|
3 1.095515 29.810473
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -103.814350343996395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 1.0831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.984348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5157 % / 1.3760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2016
|
|||
|
|
|||
|
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 | 33 | | 0.658522 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.221249 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.658522 |
|
|||
|
| 7 2 | 2 1 | 18 | | 0.221249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029916 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3149 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8076 % / 1.8775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0202
|
|||
|
|
|||
|
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 | 33 | | 0.666889 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.200243 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.666889 |
|
|||
|
| 7 2 | 2 1 | 18 | | -0.200243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010895 |
|
|||
|
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008866 |
|
|||
|
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006945 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007690 |
|
|||
|
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008327 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.014524 |
|
|||
|
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.023502 |
|
|||
|
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.007255 |
|
|||
|
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.008327 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.028139 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032644 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.014524 |
|
|||
|
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.021895 |
|
|||
|
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.009672 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.013041 |
|
|||
|
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011842 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.011696 |
|
|||
|
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015966 |
|
|||
|
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008157 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.011696 |
|
|||
|
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008330 |
|
|||
|
| 8 3 3 1 | 7 1 1 2 | 67 16 | (-) 7522 | 0.006591 |
|
|||
|
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.019188 |
|
|||
|
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.007754 |
|
|||
|
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.013552 |
|
|||
|
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.018611 |
|
|||
|
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | -0.009956 |
|
|||
|
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.008603 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.007690 |
|
|||
|
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.023502 |
|
|||
|
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.007255 |
|
|||
|
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.008327 |
|
|||
|
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032644 |
|
|||
|
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.021895 |
|
|||
|
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.009672 |
|
|||
|
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.008327 |
|
|||
|
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011842 |
|
|||
|
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015966 |
|
|||
|
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008157 |
|
|||
|
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008330 |
|
|||
|
| 5 2 3 1 | 27 1 1 2 | 67 16 | (-) 14245 | -0.006591 |
|
|||
|
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.007754 |
|
|||
|
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.013552 |
|
|||
|
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.019188 |
|
|||
|
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.018611 |
|
|||
|
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | -0.009956 |
|
|||
|
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.008603 |
|
|||
|
| 5 6 3 5 | 6 2 1 1 | 46 67 | (+) 18457 | 0.029530 |
|
|||
|
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008661 |
|
|||
|
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014917 |
|
|||
|
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.012388 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.025844 |
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030686 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.011346 |
|
|||
|
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.014462 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.016716 |
|
|||
|
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.020221 |
|
|||
|
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.025779 |
|
|||
|
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.013459 |
|
|||
|
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.016503 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007938 |
|
|||
|
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.010350 |
|
|||
|
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006884 |
|
|||
|
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008550 |
|
|||
|
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.016509 |
|
|||
|
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.013759 |
|
|||
|
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008661 |
|
|||
|
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006945 |
|
|||
|
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.016509 |
|
|||
|
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.013759 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.025844 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.030686 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.011346 |
|
|||
|
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.014462 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.016716 |
|
|||
|
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.020221 |
|
|||
|
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.025779 |
|
|||
|
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.013459 |
|
|||
|
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.016503 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007938 |
|
|||
|
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.010350 |
|
|||
|
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006884 |
|
|||
|
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008550 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010895 |
|
|||
|
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014917 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008866 |
|
|||
|
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.012388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197297
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006555
|
|||
|
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= 1.086913
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.918891 25.004284
|
|||
|
2 1.086929 29.576855
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -103.822935656799544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 1.0831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.984348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1110 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5148 % / 1.3742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2069
|
|||
|
|
|||
|
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 | 33 | | 0.658538 |
|
|||
|
| 6 3 | 2 1 | 34 | | -0.221233 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.658538 |
|
|||
|
| 7 2 | 2 1 | 18 | | 0.221233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029878 |
|
|||
|
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027488
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.918891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.918910 25.004816
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -103.990955006656620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7820 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1558 % / 1.0621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 49 | | 0.984434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022072
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -104.5582614670
|
|||
|
Total MP2 energy: -104.8915114523
|
|||
|
Total CC2 energy: -104.8926289722
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5420608 | 14.75022 | 118968.594 | 95.98 |
|
|||
|
| ^1Ag | 2 | 0.5680044 | 15.45619 | 124662.563 | 96.87 |
|
|||
|
| ^1Ag | 3 | 0.6614646 | 17.99937 | 145174.703 | 95.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.4771059 | 12.98271 | 104712.651 | 99.24 |
|
|||
|
| ^3Ag | 2 | 0.5522823 | 15.02837 | 121211.949 | 98.78 |
|
|||
|
| ^3Ag | 3 | 0.6488982 | 17.65742 | 142416.681 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5223402 | 14.21360 | 114640.427 | 95.53 |
|
|||
|
| ^1B3u | 2 | 0.6049879 | 16.46256 | 132779.503 | 96.92 |
|
|||
|
| ^1B3u | 3 | 0.9775094 | 26.59938 | 214538.519 | 97.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5042951 | 13.72257 | 110679.989 | 98.90 |
|
|||
|
| ^3B3u | 2 | 0.5634599 | 15.33252 | 123665.162 | 99.06 |
|
|||
|
| ^3B3u | 3 | 0.9000471 | 24.49153 | 197537.507 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5223402 | 14.21360 | 114640.427 | 95.53 |
|
|||
|
| ^1B2u | 2 | 0.6049879 | 16.46256 | 132779.503 | 96.92 |
|
|||
|
| ^1B2u | 3 | 0.9775094 | 26.59938 | 214538.519 | 97.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5042951 | 13.72257 | 110679.989 | 98.90 |
|
|||
|
| ^3B2u | 2 | 0.5634599 | 15.33252 | 123665.162 | 99.06 |
|
|||
|
| ^3B2u | 3 | 0.9000471 | 24.49153 | 197537.507 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9282214 | 25.25819 | 203721.058 | 96.36 |
|
|||
|
| ^1B1g | 2 | 1.0413982 | 28.33789 | 228560.484 | 95.92 |
|
|||
|
| ^1B1g | 3 | 1.0459574 | 28.46195 | 229561.105 | 95.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9223888 | 25.09948 | 202440.938 | 98.94 |
|
|||
|
| ^3B1g | 2 | 1.0352836 | 28.17150 | 227218.474 | 98.54 |
|
|||
|
| ^3B1g | 3 | 1.0467275 | 28.48290 | 229730.130 | 98.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5255881 | 14.30198 | 115353.251 | 96.30 |
|
|||
|
| ^1B1u | 2 | 0.5542103 | 15.08083 | 121635.107 | 95.58 |
|
|||
|
| ^1B1u | 3 | 0.6620583 | 18.01552 | 145305.004 | 96.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4794377 | 13.04616 | 105224.411 | 99.39 |
|
|||
|
| ^3B1u | 2 | 0.5537438 | 15.06814 | 121532.723 | 98.57 |
|
|||
|
| ^3B1u | 3 | 0.6517780 | 17.73578 | 143048.742 | 99.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5185732 | 14.11110 | 113813.669 | 96.91 |
|
|||
|
| ^1B2g | 2 | 0.5815385 | 15.82447 | 127632.953 | 95.83 |
|
|||
|
| ^1B2g | 3 | 0.9266212 | 25.21464 | 203369.834 | 96.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5094387 | 13.86253 | 111808.871 | 99.23 |
|
|||
|
| ^3B2g | 2 | 0.5659223 | 15.39953 | 124205.589 | 98.76 |
|
|||
|
| ^3B2g | 3 | 0.8936775 | 24.31820 | 196139.527 | 98.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5185732 | 14.11110 | 113813.669 | 96.91 |
|
|||
|
| ^1B3g | 2 | 0.5815385 | 15.82447 | 127632.953 | 95.83 |
|
|||
|
| ^1B3g | 3 | 0.9266212 | 25.21464 | 203369.834 | 96.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5094387 | 13.86253 | 111808.871 | 99.23 |
|
|||
|
| ^3B3g | 2 | 0.5659223 | 15.39953 | 124205.589 | 98.76 |
|
|||
|
| ^3B3g | 3 | 0.8936775 | 24.31820 | 196139.527 | 98.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9376750 | 25.51543 | 205795.862 | 97.47 |
|
|||
|
| ^1Au | 2 | 1.0953946 | 29.80720 | 240411.332 | 96.02 |
|
|||
|
| ^1Au | 3 | 1.0973987 | 29.86174 | 240851.181 | 96.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9236831 | 25.13470 | 202725.002 | 99.35 |
|
|||
|
| ^3Au | 2 | 1.0858318 | 29.54699 | 238312.542 | 98.65 |
|
|||
|
| ^3Au | 3 | 1.0981116 | 29.88114 | 241007.638 | 98.50 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -104.3505681674
|
|||
|
2 ^1Ag -104.3246245385
|
|||
|
3 ^1Ag -104.2311643511
|
|||
|
1 ^3Ag -104.4155230232
|
|||
|
2 ^3Ag -104.3403466917
|
|||
|
3 ^3Ag -104.2437308211
|
|||
|
1 ^1B3u -104.3702887480
|
|||
|
2 ^1B3u -104.2876410383
|
|||
|
3 ^1B3u -103.9151195440
|
|||
|
1 ^3B3u -104.3883338321
|
|||
|
2 ^3B3u -104.3291690310
|
|||
|
3 ^3B3u -103.9925818549
|
|||
|
1 ^1B2u -104.3702887482
|
|||
|
2 ^1B2u -104.2876410384
|
|||
|
3 ^1B2u -103.9151195441
|
|||
|
1 ^3B2u -104.3883338322
|
|||
|
2 ^3B2u -104.3291690311
|
|||
|
3 ^3B2u -103.9925818549
|
|||
|
1 ^1B1g -103.9644075258
|
|||
|
2 ^1B1g -103.8512307698
|
|||
|
3 ^1B1g -103.8466716069
|
|||
|
1 ^3B1g -103.9702401803
|
|||
|
2 ^3B1g -103.8573454186
|
|||
|
3 ^3B1g -103.8459014742
|
|||
|
1 ^1B1u -104.3670408816
|
|||
|
2 ^1B1u -104.3384186409
|
|||
|
3 ^1B1u -104.2305706536
|
|||
|
1 ^3B1u -104.4131912722
|
|||
|
2 ^3B1u -104.3388851382
|
|||
|
3 ^3B1u -104.2408509410
|
|||
|
1 ^1B2g -104.3740557337
|
|||
|
2 ^1B2g -104.3110904445
|
|||
|
3 ^1B2g -103.9660078211
|
|||
|
1 ^3B2g -104.3831902678
|
|||
|
2 ^3B2g -104.3267066611
|
|||
|
3 ^3B2g -103.9989515214
|
|||
|
1 ^1B3g -104.3740557337
|
|||
|
2 ^1B3g -104.3110904446
|
|||
|
3 ^1B3g -103.9660078212
|
|||
|
1 ^3B3g -104.3831902678
|
|||
|
2 ^3B3g -104.3267066612
|
|||
|
3 ^3B3g -103.9989515215
|
|||
|
1 ^1Au -103.9549540215
|
|||
|
2 ^1Au -103.7972343342
|
|||
|
3 ^1Au -103.7952302374
|
|||
|
1 ^3Au -103.9689458911
|
|||
|
2 ^3Au -103.8067971271
|
|||
|
3 ^3Au -103.7945173664
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -104.5582614670
|
|||
|
Total RSTAR energy: -104.8926289722
|
|||
|
Total CCSD energy: -104.9011793328
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5469479 | 14.88321 | 120041.182 | 95.77 |
|
|||
|
| ^1Ag | 2 | 0.5695834 | 15.49915 | 125009.109 | 96.35 |
|
|||
|
| ^1Ag | 3 | 0.6676442 | 18.16752 | 146530.967 | 95.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.4777686 | 13.00074 | 104858.086 | 99.20 |
|
|||
|
| ^3Ag | 2 | 0.5555261 | 15.11663 | 121923.886 | 98.73 |
|
|||
|
| ^3Ag | 3 | 0.6531183 | 17.77225 | 143342.902 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5252829 | 14.29367 | 115286.269 | 95.32 |
|
|||
|
| ^1B3u | 2 | 0.6053796 | 16.47322 | 132865.471 | 96.32 |
|
|||
|
| ^1B3u | 3 | 0.9753064 | 26.53944 | 214055.000 | 96.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5045153 | 13.72856 | 110728.314 | 98.83 |
|
|||
|
| ^3B3u | 2 | 0.5648339 | 15.36991 | 123966.713 | 98.96 |
|
|||
|
| ^3B3u | 3 | 0.8988530 | 24.45903 | 197275.428 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5252829 | 14.29367 | 115286.269 | 95.32 |
|
|||
|
| ^1B2u | 2 | 0.6053796 | 16.47322 | 132865.471 | 96.32 |
|
|||
|
| ^1B2u | 3 | 0.9753064 | 26.53944 | 214055.000 | 96.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5045153 | 13.72856 | 110728.314 | 98.83 |
|
|||
|
| ^3B2u | 2 | 0.5648339 | 15.36991 | 123966.713 | 98.96 |
|
|||
|
| ^3B2u | 3 | 0.8988530 | 24.45903 | 197275.428 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9238364 | 25.13887 | 202758.644 | 95.43 |
|
|||
|
| ^1B1g | 2 | 1.0443879 | 28.41924 | 229216.645 | 95.58 |
|
|||
|
| ^1B1g | 3 | 1.0484690 | 28.53029 | 230112.345 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9180314 | 24.98091 | 201484.610 | 98.72 |
|
|||
|
| ^3B1g | 2 | 1.0374454 | 28.23032 | 227692.940 | 98.51 |
|
|||
|
| ^3B1g | 3 | 1.0492303 | 28.55101 | 230279.435 | 98.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5254297 | 14.29767 | 115318.488 | 95.55 |
|
|||
|
| ^1B1u | 2 | 0.5597411 | 15.23133 | 122848.973 | 95.38 |
|
|||
|
| ^1B1u | 3 | 0.6633809 | 18.05151 | 145595.282 | 96.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4795739 | 13.04987 | 105254.311 | 99.33 |
|
|||
|
| ^3B1u | 2 | 0.5583730 | 15.19410 | 122548.715 | 98.60 |
|
|||
|
| ^3B1u | 3 | 0.6531439 | 17.77295 | 143348.526 | 98.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5177012 | 14.08737 | 113622.283 | 96.23 |
|
|||
|
| ^1B2g | 2 | 0.5852509 | 15.92549 | 128447.725 | 95.63 |
|
|||
|
| ^1B2g | 3 | 0.9284713 | 25.26499 | 203775.899 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5082219 | 13.82942 | 111541.810 | 99.09 |
|
|||
|
| ^3B2g | 2 | 0.5682280 | 15.46227 | 124711.631 | 98.73 |
|
|||
|
| ^3B2g | 3 | 0.8946738 | 24.34531 | 196358.190 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5177012 | 14.08737 | 113622.283 | 96.23 |
|
|||
|
| ^1B3g | 2 | 0.5852509 | 15.92549 | 128447.725 | 95.63 |
|
|||
|
| ^1B3g | 3 | 0.9284713 | 25.26499 | 203775.899 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5082219 | 13.82942 | 111541.810 | 99.09 |
|
|||
|
| ^3B3g | 2 | 0.5682280 | 15.46227 | 124711.631 | 98.73 |
|
|||
|
| ^3B3g | 3 | 0.8946738 | 24.34531 | 196358.190 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9329994 | 25.38820 | 204769.688 | 96.23 |
|
|||
|
| ^1Au | 2 | 1.0977521 | 29.87135 | 240928.730 | 95.38 |
|
|||
|
| ^1Au | 3 | 1.1017009 | 29.97881 | 241795.387 | 96.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9191081 | 25.01020 | 201720.905 | 99.06 |
|
|||
|
| ^3Au | 2 | 1.0893606 | 29.64301 | 239087.012 | 98.72 |
|
|||
|
| ^3Au | 3 | 1.0999004 | 29.92981 | 241400.243 | 98.40 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -104.3542314567
|
|||
|
2 ^1Ag -104.3315959156
|
|||
|
3 ^1Ag -104.2335351152
|
|||
|
1 ^3Ag -104.4234107361
|
|||
|
2 ^3Ag -104.3456532275
|
|||
|
3 ^3Ag -104.2480610111
|
|||
|
1 ^1B3u -104.3758964374
|
|||
|
2 ^1B3u -104.2957996984
|
|||
|
3 ^1B3u -103.9258729795
|
|||
|
1 ^3B3u -104.3966640055
|
|||
|
2 ^3B3u -104.3363454251
|
|||
|
3 ^3B3u -104.0023263380
|
|||
|
1 ^1B2u -104.3758964373
|
|||
|
2 ^1B2u -104.2957996984
|
|||
|
3 ^1B2u -103.9258729795
|
|||
|
1 ^3B2u -104.3966640054
|
|||
|
2 ^3B2u -104.3363454251
|
|||
|
3 ^3B2u -104.0023263379
|
|||
|
1 ^1B1g -103.9773429672
|
|||
|
2 ^1B1g -103.8567914410
|
|||
|
3 ^1B1g -103.8527103354
|
|||
|
1 ^3B1g -103.9831478937
|
|||
|
2 ^3B1g -103.8637339538
|
|||
|
3 ^3B1g -103.8519490136
|
|||
|
1 ^1B1u -104.3757496340
|
|||
|
2 ^1B1u -104.3414382221
|
|||
|
3 ^1B1u -104.2377984128
|
|||
|
1 ^3B1u -104.4216054001
|
|||
|
2 ^3B1u -104.3428062992
|
|||
|
3 ^3B1u -104.2480353840
|
|||
|
1 ^1B2g -104.3834781138
|
|||
|
2 ^1B2g -104.3159284289
|
|||
|
3 ^1B2g -103.9727080108
|
|||
|
1 ^3B2g -104.3929574474
|
|||
|
2 ^3B2g -104.3329513291
|
|||
|
3 ^3B2g -104.0065055826
|
|||
|
1 ^1B3g -104.3834781138
|
|||
|
2 ^1B3g -104.3159284288
|
|||
|
3 ^1B3g -103.9727080108
|
|||
|
1 ^3B3g -104.3929574474
|
|||
|
2 ^3B3g -104.3329513290
|
|||
|
3 ^3B3g -104.0065055826
|
|||
|
1 ^1Au -103.9681799757
|
|||
|
2 ^1Au -103.8034272572
|
|||
|
3 ^1Au -103.7994784779
|
|||
|
1 ^3Au -103.9820712555
|
|||
|
2 ^3Au -103.8118187419
|
|||
|
3 ^3Au -103.8012788838
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -104.5582614670
|
|||
|
Total RSTAR energy: -104.9011793328
|
|||
|
Total CC3 energy: -104.9098651159
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5432204 | 14.78178 | 119223.086 | 94.49 |
|
|||
|
| ^1Ag | 2 | 0.5686822 | 15.47463 | 124811.310 | 95.50 |
|
|||
|
| ^1Ag | 3 | 0.6639842 | 18.06793 | 145727.681 | 93.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.4777409 | 12.99999 | 104852.002 | 98.99 |
|
|||
|
| ^3Ag | 2 | 0.5542224 | 15.08116 | 121637.766 | 98.35 |
|
|||
|
| ^3Ag | 3 | 0.6506259 | 17.70443 | 142795.875 | 98.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5224603 | 14.21687 | 114666.777 | 93.89 |
|
|||
|
| ^1B3u | 2 | 0.6050320 | 16.46376 | 132789.166 | 95.44 |
|
|||
|
| ^1B3u | 3 | 0.9734875 | 26.48994 | 213655.813 | 94.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5036457 | 13.70490 | 110537.462 | 98.48 |
|
|||
|
| ^3B3u | 2 | 0.5642966 | 15.35529 | 123848.781 | 98.70 |
|
|||
|
| ^3B3u | 3 | 0.8976494 | 24.42628 | 197011.269 | 98.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5224603 | 14.21687 | 114666.777 | 93.89 |
|
|||
|
| ^1B2u | 2 | 0.6050320 | 16.46376 | 132789.166 | 95.44 |
|
|||
|
| ^1B2u | 3 | 0.9734875 | 26.48994 | 213655.813 | 94.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5036457 | 13.70490 | 110537.462 | 98.48 |
|
|||
|
| ^3B2u | 2 | 0.5642966 | 15.35529 | 123848.781 | 98.70 |
|
|||
|
| ^3B2u | 3 | 0.8976494 | 24.42628 | 197011.269 | 98.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9210616 | 25.06336 | 202149.657 | 93.98 |
|
|||
|
| ^1B1g | 2 | 1.0405175 | 28.31392 | 228367.199 | 93.74 |
|
|||
|
| ^1B1g | 3 | 1.0446947 | 28.42759 | 229283.976 | 93.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9163628 | 24.93550 | 201118.395 | 98.28 |
|
|||
|
| ^3B1g | 2 | 1.0341940 | 28.14185 | 226979.349 | 97.84 |
|
|||
|
| ^3B1g | 3 | 1.0452241 | 28.44199 | 229400.169 | 97.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5239253 | 14.25673 | 114988.316 | 94.53 |
|
|||
|
| ^1B1u | 2 | 0.5570244 | 15.15740 | 122252.718 | 93.99 |
|
|||
|
| ^1B1u | 3 | 0.6627057 | 18.03314 | 145447.077 | 95.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4801770 | 13.06628 | 105386.660 | 99.18 |
|
|||
|
| ^3B1u | 2 | 0.5563735 | 15.13969 | 122109.868 | 98.15 |
|
|||
|
| ^3B1u | 3 | 0.6527760 | 17.76294 | 143267.763 | 98.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5175549 | 14.08339 | 113590.177 | 95.41 |
|
|||
|
| ^1B2g | 2 | 0.5827106 | 15.85636 | 127890.200 | 94.31 |
|
|||
|
| ^1B2g | 3 | 0.9255320 | 25.18501 | 203130.794 | 94.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5087375 | 13.84345 | 111654.965 | 98.88 |
|
|||
|
| ^3B2g | 2 | 0.5664579 | 15.41410 | 124323.142 | 98.35 |
|
|||
|
| ^3B2g | 3 | 0.8913804 | 24.25570 | 195635.389 | 98.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5175549 | 14.08339 | 113590.177 | 95.41 |
|
|||
|
| ^1B3g | 2 | 0.5827106 | 15.85636 | 127890.200 | 94.31 |
|
|||
|
| ^1B3g | 3 | 0.9255320 | 25.18501 | 203130.794 | 94.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5087375 | 13.84345 | 111654.965 | 98.88 |
|
|||
|
| ^3B3g | 2 | 0.5664579 | 15.41410 | 124323.142 | 98.35 |
|
|||
|
| ^3B3g | 3 | 0.8913804 | 24.25570 | 195635.389 | 98.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9322538 | 25.36792 | 204606.050 | 95.12 |
|
|||
|
| ^1Au | 2 | 1.0941184 | 29.77248 | 240131.234 | 93.42 |
|
|||
|
| ^1Au | 3 | 1.0984042 | 29.88910 | 241071.857 | 94.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9189101 | 25.00482 | 201677.456 | 98.78 |
|
|||
|
| ^3Au | 2 | 1.0869295 | 29.57686 | 238553.440 | 98.11 |
|
|||
|
| ^3Au | 3 | 1.0955148 | 29.81047 | 240437.699 | 97.31 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -104.3666447594
|
|||
|
2 ^1Ag -104.3411829385
|
|||
|
3 ^1Ag -104.2458809390
|
|||
|
1 ^3Ag -104.4321242377
|
|||
|
2 ^3Ag -104.3556426713
|
|||
|
3 ^3Ag -104.2592392293
|
|||
|
1 ^1B3u -104.3874048339
|
|||
|
2 ^1B3u -104.3048331540
|
|||
|
3 ^1B3u -103.9363775926
|
|||
|
1 ^3B3u -104.4062193762
|
|||
|
2 ^3B3u -104.3455685455
|
|||
|
3 ^3B3u -104.0122157156
|
|||
|
1 ^1B2u -104.3874048340
|
|||
|
2 ^1B2u -104.3048331540
|
|||
|
3 ^1B2u -103.9363775926
|
|||
|
1 ^3B2u -104.4062193762
|
|||
|
2 ^3B2u -104.3455685455
|
|||
|
3 ^3B2u -104.0122157156
|
|||
|
1 ^1B1g -103.9888034992
|
|||
|
2 ^1B1g -103.8693475879
|
|||
|
3 ^1B1g -103.8651704422
|
|||
|
1 ^3B1g -103.9935022728
|
|||
|
2 ^3B1g -103.8756710965
|
|||
|
3 ^3B1g -103.8646410278
|
|||
|
1 ^1B1u -104.3859397948
|
|||
|
2 ^1B1u -104.3528407422
|
|||
|
3 ^1B1u -104.2471594656
|
|||
|
1 ^3B1u -104.4296881585
|
|||
|
2 ^3B1u -104.3534916132
|
|||
|
3 ^3B1u -104.2570891526
|
|||
|
1 ^1B2g -104.3923101851
|
|||
|
2 ^1B2g -104.3271544821
|
|||
|
3 ^1B2g -103.9843331081
|
|||
|
1 ^3B2g -104.4011276559
|
|||
|
2 ^3B2g -104.3434071965
|
|||
|
3 ^3B2g -104.0184846888
|
|||
|
1 ^1B3g -104.3923101851
|
|||
|
2 ^1B3g -104.3271544821
|
|||
|
3 ^1B3g -103.9843331081
|
|||
|
1 ^3B3g -104.4011276559
|
|||
|
2 ^3B3g -104.3434071965
|
|||
|
3 ^3B3g -104.0184846887
|
|||
|
1 ^1Au -103.9776113475
|
|||
|
2 ^1Au -103.8157466973
|
|||
|
3 ^1Au -103.8114609039
|
|||
|
1 ^3Au -103.9909550067
|
|||
|
2 ^3Au -103.8229356568
|
|||
|
3 ^3Au -103.8143503440
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 31985.822 8031.137
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 22:19:15 2020
|
|||
|
Host name : nazare023.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 8 hours 53 minutes 9 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 13 minutes 52 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 22:19:15 2020
|
|||
|
Host name : nazare023.cluster
|