18382 lines
830 KiB
Plaintext
18382 lines
830 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:32:02 2019
|
||
Host name : nazare086.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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-pVTZ
|
||
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 2.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: 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-pVTZ"
|
||
|
||
|
||
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 1.40000000 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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 1.4000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
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: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.371340 0.000000 1.000000 0.000000
|
||
IC 15.371340 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32878.01 MHz ( 1.096692 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 17.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-15.672362 -1.218616 -0.531942
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.590755
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.590755
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.673619 -0.856611 -0.324449
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.426645
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.426645
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:32:03 2019
|
||
Host name : nazare086.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.569163233 1.78D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012183
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.713148173 2.95D-01 -1.44D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011070
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.717927521 7.00D-02 -4.78D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012191
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.718396429 1.45D-02 -4.69D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011565
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.718419097 3.05D-03 -2.27D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011662
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.718420107 4.35D-04 -1.01D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011627
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.718420125 4.73D-05 -1.81D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011629
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.718420125 7.66D-06 -2.65D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011629
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.718420125 6.14D-07 -6.82D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.718420124968 6.14D-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 -15.78293017 -1.24177353 -0.58180743 0.38731026 0.58890464
|
||
1.08929099 1.63566985 1.86313209 2.80224104 3.88259059
|
||
3.89108097 4.72787126 5.50212712 6.11513148 8.24537642
|
||
11.68333158
|
||
|
||
2 B3u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330
|
||
4.11162026 4.95110210 5.44240481
|
||
|
||
3 B2u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330
|
||
4.11162026 4.95110210 5.44240481
|
||
|
||
4 B1g 1.08929099 3.88259059 4.72787126
|
||
|
||
5 B1u -15.78212931 -0.88654689 0.28277829 0.52462373 0.80194429
|
||
1.38336642 1.84760921 1.95230108 3.94379673 4.54538324
|
||
4.85785233 4.89265317 5.99808172 8.74547206 9.42474042
|
||
11.76372983
|
||
|
||
6 B2g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635
|
||
4.89123580 5.52291870 5.86708822
|
||
|
||
7 B3g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635
|
||
4.89123580 5.52291870 5.86708822
|
||
|
||
8 Au 1.38336642 4.54538324 4.89265317
|
||
|
||
E(LUMO) : 0.01066340 au (symmetry 6)
|
||
- E(HOMO) : -0.49192452 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.50258792 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.162 0.032
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.718420124968
|
||
@ Nuclear repulsion: 17.500000000000
|
||
@ Electronic energy: -126.218420124968
|
||
|
||
@ Final gradient norm: 0.000000614481
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:32:03 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0065 0.0023 0.0207 -0.0374 0.0000 0.1925
|
||
2 N :s -0.0098 0.6432 0.2140 -0.2372 -0.1137 -0.0000 0.9607
|
||
3 N :s 0.0026 0.0043 -0.0038 -0.5720 -0.0602 0.0000 -0.6395
|
||
4 N :s 0.0005 -0.0817 0.1307 2.2917 0.0603 -0.0000 1.2213
|
||
5 N :pz -0.0035 -0.1673 0.6665 -0.1027 -0.0053 -0.0000 -0.0954
|
||
6 N :pz 0.0025 0.0039 -0.0198 -0.0809 1.0706 0.0000 0.7333
|
||
7 N :pz 0.0009 0.0339 -0.0394 0.0826 -1.0828 -0.0000 -0.5645
|
||
8 N :dxx 0.0007 -0.0014 0.0021 -0.0624 0.0024 0.0071 -0.0831
|
||
9 N :dyy 0.0007 -0.0014 0.0021 -0.0624 0.0024 -0.0071 -0.0831
|
||
10 N :dzz 0.0009 0.0057 -0.0069 -0.0632 -0.0116 0.0000 -0.0674
|
||
11 N :dxx 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 -0.3310 -0.7465
|
||
12 N :dyy 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 0.3310 -0.7465
|
||
13 N :dzz 0.0015 0.0118 -0.0212 -0.4298 -0.0779 0.0000 -0.1010
|
||
14 N :fxxz -0.0000 0.0006 0.0003 0.0022 -0.0692 0.0071 -0.0452
|
||
15 N :fyyz -0.0000 0.0006 0.0003 0.0022 -0.0692 -0.0071 -0.0452
|
||
16 N :fzzz -0.0001 -0.0019 0.0024 0.0064 -0.0706 -0.0000 -0.0366
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5477 -0.0051 0.0000 0.1428 -0.0000 0.0545
|
||
2 N :s -2.6588 -0.1106 0.0000 0.2817 0.0000 0.3193
|
||
3 N :s 0.7153 0.0206 0.0000 -0.1317 -0.0000 0.0825
|
||
4 N :s -0.4187 0.0255 -0.0000 -0.2636 0.0000 -0.2972
|
||
5 N :pz -0.2962 3.1565 -0.0000 0.3446 0.0000 0.6244
|
||
6 N :pz 0.8547 -4.5926 0.0000 0.4607 -0.0000 -3.3711
|
||
7 N :pz -0.2212 -0.3016 -0.0000 -0.1460 0.0000 0.4187
|
||
8 N :dxx 0.1067 -0.0000 -0.0105 -0.1311 -0.4108 -0.2099
|
||
9 N :dyy 0.1067 -0.0000 0.0105 -0.1311 0.4108 -0.2099
|
||
10 N :dzz 0.1121 -0.0172 0.0000 0.2202 -0.0000 0.3609
|
||
11 N :dxx 0.5112 0.0530 -0.0310 0.1167 0.1911 0.1864
|
||
12 N :dyy 0.5112 0.0530 0.0310 0.1167 -0.1911 0.1864
|
||
13 N :dzz 0.8233 0.0285 0.0000 -0.1299 -0.0000 -0.2400
|
||
14 N :fxxz -0.0641 0.2622 -0.3373 0.0587 0.0193 0.4029
|
||
15 N :fyyz -0.0641 0.2622 0.3373 0.0587 -0.0193 0.4029
|
||
16 N :fzzz -0.0374 0.3422 -0.0000 -0.2423 0.0000 0.4812
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311
|
||
2 N :px -0.0197 -1.1100 0.0985 4.7533 -0.7761 0.0000 -0.4627
|
||
3 N :px 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016
|
||
4 N :dxz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157
|
||
5 N :dxz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814
|
||
6 N :fxxx 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216
|
||
7 N :fxyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216
|
||
8 N :fxzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508
|
||
|
||
Orbital 8
|
||
1 N :px -0.8476
|
||
2 N :px 4.8133
|
||
3 N :px -0.2367
|
||
4 N :dxz 0.0399
|
||
5 N :dxz 0.0246
|
||
6 N :fxxx -0.6965
|
||
7 N :fxyy -0.6965
|
||
8 N :fxzz -0.6543
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311
|
||
2 N :py -0.0197 -1.1100 0.0985 4.7533 -0.7761 -0.0000 -0.4627
|
||
3 N :py 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016
|
||
4 N :dyz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157
|
||
5 N :dyz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814
|
||
6 N :fxxy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216
|
||
7 N :fyyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216
|
||
8 N :fyzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508
|
||
|
||
Orbital 8
|
||
1 N :py -0.8476
|
||
2 N :py 4.8133
|
||
3 N :py -0.2367
|
||
4 N :dyz 0.0399
|
||
5 N :dyz 0.0246
|
||
6 N :fxxy -0.6965
|
||
7 N :fyyy -0.6965
|
||
8 N :fyzz -0.6543
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0142 0.0211 0.8217
|
||
2 N :dxy 0.6621 0.0621 -0.3822
|
||
3 N :fxyz -0.0142 0.6745 -0.0387
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7042 0.0013 0.0180 0.0136 -0.1709 -0.0000 -0.3570
|
||
2 N :s -0.0122 0.7113 -0.3303 0.0131 -0.8443 -0.0000 -1.6878
|
||
3 N :s 0.0034 0.0136 -0.0878 -0.4615 -0.7600 0.0000 0.6541
|
||
4 N :s -0.0019 -0.0097 -0.8703 1.9241 8.0175 -0.0000 1.0079
|
||
5 N :pz -0.0049 0.2169 0.5715 -0.5952 0.2960 0.0000 -0.7698
|
||
6 N :pz 0.0071 -0.0189 -0.1075 -0.1745 0.3496 -0.0000 0.0259
|
||
7 N :pz 0.0030 -0.0232 1.1171 0.6387 -3.4861 0.0000 -1.1055
|
||
8 N :dxx 0.0009 0.0021 -0.0171 -0.0507 -0.0602 0.0055 0.0961
|
||
9 N :dyy 0.0009 0.0021 -0.0171 -0.0507 -0.0602 -0.0055 0.0961
|
||
10 N :dzz 0.0010 -0.0008 0.0025 -0.0451 -0.0896 0.0000 0.0571
|
||
11 N :dxx 0.0018 0.0049 -0.0475 -0.3057 -0.6520 -0.3880 0.3429
|
||
12 N :dyy 0.0018 0.0049 -0.0475 -0.3057 -0.6520 0.3880 0.3429
|
||
13 N :dzz 0.0004 0.0019 -0.1057 -0.5098 -0.4302 0.0000 1.3188
|
||
14 N :fxxz -0.0004 0.0009 0.0081 0.0100 -0.0107 -0.0058 -0.0144
|
||
15 N :fyyz -0.0004 0.0009 0.0081 0.0100 -0.0107 0.0058 -0.0144
|
||
16 N :fzzz -0.0002 0.0007 0.0135 0.0250 -0.0363 0.0000 -0.0644
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.2743 0.0488 -0.0000 0.0209 -0.0000
|
||
2 N :s 1.5410 0.2942 -0.0000 0.1901 -0.0000
|
||
3 N :s -1.0209 -0.2555 -0.0000 -0.1385 0.0000
|
||
4 N :s 6.0838 0.1714 0.0000 2.5938 0.0000
|
||
5 N :pz -0.3120 -2.4933 -0.0000 0.5146 -0.0000
|
||
6 N :pz 0.1129 4.1394 0.0000 0.0453 0.0000
|
||
7 N :pz -2.3163 0.7874 -0.0000 -1.6509 0.0000
|
||
8 N :dxx -0.1163 -0.0094 -0.1731 0.1898 -0.3820
|
||
9 N :dyy -0.1163 -0.0094 0.1731 0.1898 0.3820
|
||
10 N :dzz -0.1333 -0.0645 -0.0000 -0.4606 0.0000
|
||
11 N :dxx -1.1357 -0.1558 0.0539 -0.3663 0.2411
|
||
12 N :dyy -1.1357 -0.1558 -0.0539 -0.3663 -0.2411
|
||
13 N :dzz -0.2525 -0.7082 -0.0000 0.6101 -0.0000
|
||
14 N :fxxz -0.0113 -0.0233 0.3348 -0.0941 -0.1721
|
||
15 N :fyyz -0.0113 -0.0233 -0.3348 -0.0941 0.1721
|
||
16 N :fzzz -0.0257 -0.3014 -0.0000 -0.2558 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052
|
||
2 N :px -0.0942 -1.0922 -0.4351 4.9686 0.0000 0.2097 -2.5545
|
||
3 N :px 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219
|
||
4 N :dxz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439
|
||
5 N :dxz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414
|
||
6 N :fxxx 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098
|
||
7 N :fxyy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098
|
||
8 N :fxzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210
|
||
|
||
Orbital 8
|
||
1 N :px -1.5563
|
||
2 N :px 5.5196
|
||
3 N :px -0.0375
|
||
4 N :dxz 0.2065
|
||
5 N :dxz -0.6409
|
||
6 N :fxxx -0.7522
|
||
7 N :fxyy -0.7522
|
||
8 N :fxzz -0.2632
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052
|
||
2 N :py -0.0942 -1.0922 -0.4351 4.9686 -0.0000 0.2097 -2.5545
|
||
3 N :py 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219
|
||
4 N :dyz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439
|
||
5 N :dyz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414
|
||
6 N :fxxy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098
|
||
7 N :fyyy 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098
|
||
8 N :fyzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210
|
||
|
||
Orbital 8
|
||
1 N :py -1.5563
|
||
2 N :py 5.5196
|
||
3 N :py -0.0375
|
||
4 N :dyz 0.2065
|
||
5 N :dyz -0.6409
|
||
6 N :fxxy -0.7522
|
||
7 N :fyyy -0.7522
|
||
8 N :fyzz -0.2632
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0111 -0.3463 0.7640
|
||
2 N :dxy 0.7760 0.1077 -0.4821
|
||
3 N :fxyz 0.0116 0.6696 0.3442
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:32:03 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7829
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7821
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2457002728341280
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2438856641843898
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2695457498561211
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2769036499175712
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2769968136212952
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2770388538409918
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2770488585385635
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2770528511928774
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2770534610819340
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2770530214528861
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2770530984485760
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2770530402966642
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2770530383068461
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.277053038307
|
||
Final 2-norm of the CC vector function: 7.15198393D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7184201250
|
||
|
||
Total MP2 energy: -109.2457002728
|
||
|
||
Total CC2 energy: -109.2770530383
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
2 7.52043780D-01 1.35109041D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 7.52043780D-01-1.35109041D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.63111381
|
||
2 0.75204378
|
||
3 0.75204378
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00135109
|
||
3 -0.00135109
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6311061388 17.1732716205
|
||
2 0.6794415284 18.4885444766
|
||
3 0.7516613774 20.4537465358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.645946899492699
|
||
@@ 1 2 -108.597611509940933
|
||
@@ 1 3 -108.525391660921116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4951 %
|
||
|
||
Double Excitation Contribution : 7.5049 %
|
||
|
||
||T1||/||T2|| : 3.5106
|
||
|
||
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 | 14 | | 0.944635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.065497 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.065497 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.062601 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115787 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3088 %
|
||
|
||
Double Excitation Contribution : 12.6912 %
|
||
|
||
||T1||/||T2|| : 2.6229
|
||
|
||
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 | 41 | | 0.908676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | 0.081150 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.078235 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.095071 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.169563 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.095070 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.169540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.186878
|
||
|
||
Printed all double excitations greater than 0.071250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2797 %
|
||
|
||
Double Excitation Contribution : 12.7203 %
|
||
|
||
||T1||/||T2|| : 2.6194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.655764 |
|
||
| 3 3 | 1 1 | 34 | | -0.655697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.188580 |
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.111600 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.188558 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.111587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.186847
|
||
|
||
Printed all double excitations greater than 0.071331
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6004101681 16.3379917676
|
||
2 0.6362445641 17.3130952843
|
||
3 0.7357386259 20.0204664288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.676642870212632
|
||
@@ 1 2 -108.640808474239293
|
||
@@ 1 3 -108.541314412357622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1802 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0140 % / 1.8058 %
|
||
|
||
||T1||/||T2|| : 5.8705
|
||
|
||
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 | 14 | | 0.912057 |
|
||
| 5 5 | 1 1 | 41 | | -0.320108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.040964 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.040964 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040346 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040346 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.053386 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.053386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.197160
|
||
|
||
|
||
Printed all double excitations greater than 0.033585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6262 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1993 % / 2.1744 %
|
||
|
||
||T1||/||T2|| : 5.3517
|
||
|
||
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 | 14 | | 0.329437 |
|
||
| 5 5 | 1 1 | 41 | | 0.864497 |
|
||
| 5 5 | 2 1 | 42 | | -0.197143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.044325 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.053497 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.063064 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.044325 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.053497 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.063064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.196597
|
||
|
||
|
||
Printed all double excitations greater than 0.036736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4278 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5518 % / 1.0203 %
|
||
|
||
||T1||/||T2|| : 5.1956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.662286 |
|
||
| 3 3 | 1 1 | 34 | | -0.662286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.137686 |
|
||
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | 0.040685 |
|
||
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | 0.040685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
|
||
Printed all double excitations greater than 0.037800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4624515253 12.5839461332
|
||
2 0.6600942797 17.9620790585
|
||
3 0.7462582601 20.3067202352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.814601513013301
|
||
@@ 2 2 -108.616958758652473
|
||
@@ 2 3 -108.530794778214258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.0980 %
|
||
|
||
Double Excitation Contribution : 16.9020 %
|
||
|
||
||T1||/||T2|| : 2.2173
|
||
|
||
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 | 31 | | 0.894087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.233367 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.190998 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.133381 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.087918 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.098964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.182316
|
||
|
||
Printed all double excitations greater than 0.082224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7178 %
|
||
|
||
Double Excitation Contribution : 4.2822 %
|
||
|
||
||T1||/||T2|| : 4.7278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.976245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064893 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046121 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.070671 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.076032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195671
|
||
|
||
Printed all double excitations greater than 0.041387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1278 %
|
||
|
||
Double Excitation Contribution : 8.8722 %
|
||
|
||
||T1||/||T2|| : 3.2049
|
||
|
||
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 | 8 | | -0.926380 |
|
||
| 6 5 | 1 1 | 31 | | 0.196913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.095976 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.083695 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.101433 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.087325 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.096696 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190922
|
||
|
||
Printed all double excitations greater than 0.059572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3898427458 10.6081607386
|
||
2 0.6362602135 17.3135211270
|
||
3 0.7344745517 19.9860692179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.887210292463365
|
||
@@ 2 2 -108.640792824808500
|
||
@@ 2 3 -108.542578486637481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9086 % / 2.6802 %
|
||
|
||
||T1||/||T2|| : 5.1831
|
||
|
||
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 | 31 | | 0.970208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.066752 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.065685 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.085207 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.041108 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.049594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.196378
|
||
|
||
|
||
Printed all double excitations greater than 0.037888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4021 % / 0.8773 %
|
||
|
||
||T1||/||T2|| : 8.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.979597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.030367 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.032945 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.030383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1123 % / 2.7469 %
|
||
|
||
||T1||/||T2|| : 4.9912
|
||
|
||
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 | 8 | | -0.954659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.078879 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.056921 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.059412 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.050552 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (+) 3476 | 0.039641 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.042325 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.047121 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
|
||
Printed all double excitations greater than 0.039290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4624515253 12.5839461332
|
||
2 0.6600942797 17.9620790585
|
||
3 0.7462582601 20.3067202352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.814601513013301
|
||
@@ 3 2 -108.616958758652459
|
||
@@ 3 3 -108.530794778214258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.0980 %
|
||
|
||
Double Excitation Contribution : 16.9020 %
|
||
|
||
||T1||/||T2|| : 2.2173
|
||
|
||
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 | 31 | | 0.894087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.190998 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.233367 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.098964 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.087918 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.133381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.182316
|
||
|
||
Printed all double excitations greater than 0.082224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7178 %
|
||
|
||
Double Excitation Contribution : 4.2822 %
|
||
|
||
||T1||/||T2|| : 4.7278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.976245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064893 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046121 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.070671 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.076032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195671
|
||
|
||
Printed all double excitations greater than 0.041387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1278 %
|
||
|
||
Double Excitation Contribution : 8.8722 %
|
||
|
||
||T1||/||T2|| : 3.2049
|
||
|
||
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 | 8 | | -0.926380 |
|
||
| 7 5 | 1 1 | 31 | | 0.196913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.083695 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.095976 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.087325 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.101433 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.094112 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.096696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190922
|
||
|
||
Printed all double excitations greater than 0.059572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3898427458 10.6081607386
|
||
2 0.6362602135 17.3135211270
|
||
3 0.7344745517 19.9860692179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.887210292463365
|
||
@@ 3 2 -108.640792824808500
|
||
@@ 3 3 -108.542578486637495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9086 % / 2.6802 %
|
||
|
||
||T1||/||T2|| : 5.1831
|
||
|
||
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 | 31 | | 0.970208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.085207 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.066752 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.049594 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.041108 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.065685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.196378
|
||
|
||
|
||
Printed all double excitations greater than 0.037888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4021 % / 0.8773 %
|
||
|
||
||T1||/||T2|| : 8.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.979597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.032945 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.030383 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.030367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1408 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1123 % / 2.7469 %
|
||
|
||
||T1||/||T2|| : 4.9912
|
||
|
||
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 | 8 | | -0.954659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.059412 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.078879 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.042325 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.050552 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.048734 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047121 |
|
||
| 7 6 2 1 | 8 4 1 2 | 14 12 | (+) 5495 | -0.039641 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.056921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
|
||
Printed all double excitations greater than 0.039290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7516613976 20.4537470863
|
||
2 0.7590882158 20.6558410881
|
||
3 1.0028778844 27.2896954283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.525391640690600
|
||
@@ 4 2 -108.517964822552912
|
||
@@ 4 3 -108.274175153899563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2619 %
|
||
|
||
Double Excitation Contribution : 18.7381 %
|
||
|
||
||T1||/||T2|| : 2.0825
|
||
|
||
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 | 14 | | -0.632718 |
|
||
| 3 2 | 1 1 | 7 | | -0.632724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.196020 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.167885 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.196018 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.167883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.180291
|
||
|
||
Printed all double excitations greater than 0.086575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8178 %
|
||
|
||
Double Excitation Contribution : 17.1822 %
|
||
|
||
||T1||/||T2|| : 2.1954
|
||
|
||
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 | 14 | | 0.638980 |
|
||
| 3 2 | 1 1 | 7 | | -0.638970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.173991 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.173991 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.173993 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.173993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.182009
|
||
|
||
Printed all double excitations greater than 0.082903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4426 %
|
||
|
||
Double Excitation Contribution : 85.5574 %
|
||
|
||
||T1||/||T2|| : 0.4109
|
||
|
||
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 | 14 | | -0.200836 |
|
||
| 2 3 | 2 1 | 15 | | -0.177917 |
|
||
| 3 2 | 1 1 | 7 | | -0.200800 |
|
||
| 3 2 | 2 1 | 8 | | -0.177885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.372567 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.533965 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.372665 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.534040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.076007
|
||
|
||
Printed all double excitations greater than 0.184995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7487095063 20.3734220380
|
||
2 0.7585022622 20.6398964802
|
||
3 1.0003228909 27.2201705196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.528343531990117
|
||
@@ 4 2 -108.518550776129914
|
||
@@ 4 3 -108.276730147359402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4327 % / 3.9891 %
|
||
|
||
||T1||/||T2|| : 4.6492
|
||
|
||
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 | 14 | | 0.686695 |
|
||
| 3 2 | 1 1 | 7 | | 0.686608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.089216 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.074243 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.089230 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.074253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.195528
|
||
|
||
|
||
Printed all double excitations greater than 0.042056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4486 % / 5.0137 %
|
||
|
||
||T1||/||T2|| : 4.1602
|
||
|
||
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 | 14 | | -0.682714 |
|
||
| 3 2 | 1 1 | 7 | | 0.682629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.108341 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.077171 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.108353 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.077181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.194461
|
||
|
||
|
||
Printed all double excitations greater than 0.046743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.5759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 63.2979 %
|
||
|
||
||T1||/||T2|| : 0.7594
|
||
|
||
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 | 14 | | 0.304862 |
|
||
| 2 3 | 2 1 | 15 | | 0.298103 |
|
||
| 3 2 | 1 1 | 7 | | 0.304834 |
|
||
| 3 2 | 2 1 | 8 | | 0.298074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.407213 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.385757 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.407246 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.385804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.120956
|
||
|
||
|
||
Printed all double excitations greater than 0.159279
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2716457813 7.3918577235
|
||
2 0.3832612189 10.4290682793
|
||
3 0.5665537268 15.4167111344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.005407257023265
|
||
@@ 5 2 -108.893791819441518
|
||
@@ 5 3 -108.710499311550180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1512 %
|
||
|
||
Double Excitation Contribution : 2.8488 %
|
||
|
||
||T1||/||T2|| : 5.8397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.692531 |
|
||
| 7 3 | 1 1 | 37 | | 0.692531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.034557 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.034596 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.034596 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034557 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.042704 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.042704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197131
|
||
|
||
Printed all double excitations greater than 0.033757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4039 %
|
||
|
||
Double Excitation Contribution : 3.5961 %
|
||
|
||
||T1||/||T2|| : 5.1776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.540897 |
|
||
| 5 1 | 2 2 | 16 | | 0.224105 |
|
||
| 6 2 | 1 1 | 29 | | 0.550924 |
|
||
| 7 3 | 1 1 | 37 | | 0.550924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.056166 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.056166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7635 %
|
||
|
||
Double Excitation Contribution : 6.2365 %
|
||
|
||
||T1||/||T2|| : 3.8774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.841181 |
|
||
| 6 2 | 1 1 | 29 | | 0.273577 |
|
||
| 7 3 | 1 1 | 37 | | 0.273577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.066421 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.070758 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.103480 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.103480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.193663
|
||
|
||
Printed all double excitations greater than 0.049946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1572313105 4.2784815996
|
||
2 0.2025571615 5.5118607463
|
||
3 0.4276534258 11.6370416769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.119821727817850
|
||
@@ 5 2 -109.074495876798451
|
||
@@ 5 3 -108.849399612552659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 0.4134 %
|
||
|
||
||T1||/||T2|| : 12.5367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693847 |
|
||
| 7 3 | 1 1 | 37 | | 0.693847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005340 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005340 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006412 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006033 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007533 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005416 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003576 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006412 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006033 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007533 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005416 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003576 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006948 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004538 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.013555 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006849 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004414 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003226 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003899 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.003655 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004215 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004349 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015753 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003226 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004215 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004349 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003953 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003582 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012883 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.013555 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011618 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006849 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.005333 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004414 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.010024 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004732 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.015753 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006948 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004538 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003899 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003655 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004545 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004545 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006128 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003754 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003754 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003637 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009889 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003613 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003813 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009889 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003813 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003430 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003476 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005856 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006505 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005729 |
|
||
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003430 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007630 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003778 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010180 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008985 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010180 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008259 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003778 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006128 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009889 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003754 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003637 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003813 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009889 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003613 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003813 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003476 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003430 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003754 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010180 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005856 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.007630 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.006505 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005729 |
|
||
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003430 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008259 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003778 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008985 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010180 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003778 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012883 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011618 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005333 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.010024 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004732 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003953 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 0.5039 %
|
||
|
||
||T1||/||T2|| : 12.1850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.697095 |
|
||
| 7 3 | 1 1 | 37 | | -0.697095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005033 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005033 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006502 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006398 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007795 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005576 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003677 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006502 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.006398 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.007795 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005576 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003677 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.007209 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004566 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.014471 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013552 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005662 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011970 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005414 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003889 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003625 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.003464 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004193 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004765 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.016179 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004450 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004294 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004193 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004765 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003625 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004450 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004294 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.013156 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.014471 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007932 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013552 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004584 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005662 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011970 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005414 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.016179 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.007209 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004566 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003889 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003464 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004226 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004226 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005977 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003287 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009789 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003745 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003818 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003564 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003602 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005863 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006408 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005956 |
|
||
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003354 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007989 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003974 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003752 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009865 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004809 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003668 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010017 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004036 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005977 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003287 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009789 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003745 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003818 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003602 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003564 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004036 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.005863 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.007989 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.006408 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005956 |
|
||
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | -0.003354 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003974 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.003752 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004809 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003668 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010017 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009865 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005241 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004856 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.003406 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003674 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005229 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.005063 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005241 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004856 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.013156 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.003406 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007932 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004584 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003674 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005229 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.005063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4956 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 8.1038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.939856 |
|
||
| 5 1 | 2 2 | 16 | | -0.284408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045089 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045089 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036528 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024494
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2380621392 6.4780003354
|
||
2 0.5054778663 13.7547524291
|
||
3 0.7494192954 20.3927363816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.038990899114879
|
||
@@ 6 2 -108.771575172023134
|
||
@@ 6 3 -108.527633742902623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0473 %
|
||
|
||
Double Excitation Contribution : 5.9527 %
|
||
|
||
||T1||/||T2|| : 3.9748
|
||
|
||
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 | 9 | | 0.960551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055506 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071654 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.126974 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193956
|
||
|
||
Printed all double excitations greater than 0.048796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3322 %
|
||
|
||
Double Excitation Contribution : 2.6678 %
|
||
|
||
||T1||/||T2|| : 6.0403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.946007 |
|
||
| 5 2 | 2 1 | 18 | | -0.240573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.197314
|
||
|
||
Printed all double excitations greater than 0.032667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3633 %
|
||
|
||
Double Excitation Contribution : 13.6367 %
|
||
|
||
||T1||/||T2|| : 2.5166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 18 | | 0.547470 |
|
||
| 6 1 | 1 1 | 1 | | 0.707712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.224134 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.154181 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.075508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.185864
|
||
|
||
Printed all double excitations greater than 0.073856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2017557944 5.4900544391
|
||
2 0.4580775421 12.4649239949
|
||
3 0.7297832960 19.8584136569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.075297243867212
|
||
@@ 6 2 -108.818975496249365
|
||
@@ 6 3 -108.547269742327984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5079 % / 1.1168 %
|
||
|
||
||T1||/||T2|| : 7.7814
|
||
|
||
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 | 9 | | 0.980636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026751 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040534 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051723 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 0.5466 %
|
||
|
||
||T1||/||T2|| : 11.7760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.939825 |
|
||
| 5 2 | 2 1 | 18 | | -0.271396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003980 |
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007858 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008371 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004857 |
|
||
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.003826 |
|
||
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004003 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008371 |
|
||
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003742 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003680 |
|
||
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.005138 |
|
||
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.005361 |
|
||
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005951 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006280 |
|
||
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004048 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 704 | 0.003541 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.013679 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003982 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005307 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.004705 |
|
||
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.007080 |
|
||
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.005300 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.004166 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011524 |
|
||
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.003636 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.008799 |
|
||
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004614 |
|
||
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003548 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016771 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004103 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | -0.004758 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | -0.004675 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | -0.003962 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.003840 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004351 |
|
||
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004070 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.007261 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.009006 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.010689 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.012166 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.008897 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.008606 |
|
||
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004386 |
|
||
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006080 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004248 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004382 |
|
||
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.004267 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | -0.007203 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.009582 |
|
||
| 6 1 2 2 | 8 12 1 1 | 36 26 | (+) 1461 | -0.003406 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004778 |
|
||
| 7 1 3 2 | 2 6 1 1 | 38 20 | (-) 1121 | 0.003423 |
|
||
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004220 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.003649 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006348 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003877 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.007727 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.010932 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008914 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.004408 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.004099 |
|
||
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | 0.004279 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.010456 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004193 |
|
||
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.005457 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.006212 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | 0.003406 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.004958 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.005467 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.003742 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.005085 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.005209 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009580 |
|
||
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.005051 |
|
||
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | -0.007717 |
|
||
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | -0.003494 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007853 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008721 |
|
||
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.003910 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004599 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | -0.004147 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004312 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004102 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005003 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003768 |
|
||
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003733 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005128 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005714 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003577 |
|
||
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003845 |
|
||
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003431 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.007177 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.004878 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008149 |
|
||
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | 0.004046 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011347 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009653 |
|
||
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.003658 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004775 |
|
||
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.005910 |
|
||
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004021 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006216 |
|
||
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003731 |
|
||
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003621 |
|
||
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004121 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005555 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003822 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005555 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.003910 |
|
||
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004107 |
|
||
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003938 |
|
||
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.003838 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005099 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006599 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.008091 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005003 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003768 |
|
||
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003825 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005631 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.011296 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004018 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | -0.004795 |
|
||
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.003562 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | -0.004735 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | -0.007425 |
|
||
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003572 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.007340 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005537 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | -0.004087 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.004833 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004107 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004070 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003675 |
|
||
| 4 1 5 3 | 1 8 1 1 | 23 25 | (+) 5869 | -0.003406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5374 % / 2.5231 %
|
||
|
||
||T1||/||T2|| : 5.6280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 18 | | 0.199802 |
|
||
| 6 1 | 1 1 | 1 | | 0.913861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.037826 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.044507 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.091533 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.043663 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.043832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
|
||
Printed all double excitations greater than 0.034989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2380621392 6.4780003354
|
||
2 0.5054778663 13.7547524291
|
||
3 0.7494192954 20.3927363816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.038990899114879
|
||
@@ 7 2 -108.771575172023134
|
||
@@ 7 3 -108.527633742902623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0473 %
|
||
|
||
Double Excitation Contribution : 5.9527 %
|
||
|
||
||T1||/||T2|| : 3.9748
|
||
|
||
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 | 9 | | 0.960551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055506 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071654 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105449 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.126974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193956
|
||
|
||
Printed all double excitations greater than 0.048796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3322 %
|
||
|
||
Double Excitation Contribution : 2.6678 %
|
||
|
||
||T1||/||T2|| : 6.0403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.946007 |
|
||
| 5 3 | 2 1 | 21 | | -0.240573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.197314
|
||
|
||
Printed all double excitations greater than 0.032667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3633 %
|
||
|
||
Double Excitation Contribution : 13.6367 %
|
||
|
||
||T1||/||T2|| : 2.5166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 21 | | 0.547470 |
|
||
| 7 1 | 1 1 | 1 | | 0.707712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.154181 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.224134 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.075508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.185864
|
||
|
||
Printed all double excitations greater than 0.073856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2017557944 5.4900544391
|
||
2 0.4580775421 12.4649239949
|
||
3 0.7297832960 19.8584136569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.075297243867226
|
||
@@ 7 2 -108.818975496249365
|
||
@@ 7 3 -108.547269742327984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5079 % / 1.1168 %
|
||
|
||
||T1||/||T2|| : 7.7814
|
||
|
||
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 | 9 | | 0.980636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026751 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040493 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051723 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 0.5466 %
|
||
|
||
||T1||/||T2|| : 11.7760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.939825 |
|
||
| 5 3 | 2 1 | 21 | | -0.271396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003980 |
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007858 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008371 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008371 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004857 |
|
||
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003826 |
|
||
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004003 |
|
||
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003742 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003680 |
|
||
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005138 |
|
||
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.005361 |
|
||
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.005951 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006280 |
|
||
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004048 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 707 | 0.003541 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.013679 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003982 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005307 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.004705 |
|
||
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.007080 |
|
||
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.005300 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.004166 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011524 |
|
||
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.003636 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.009006 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.012166 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.008606 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006080 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.004833 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.009582 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004778 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.003649 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006348 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004070 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003548 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003877 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.007727 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.010932 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.008799 |
|
||
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004614 |
|
||
| 5 1 1 3 | 3 9 1 1 | 3 26 | (-) 1428 | 0.003423 |
|
||
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004220 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008914 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | -0.004675 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016771 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004103 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | -0.004758 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (+) 1459 | 0.003406 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | -0.003962 |
|
||
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.004099 |
|
||
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | 0.004279 |
|
||
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004382 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004351 |
|
||
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.004267 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | -0.007203 |
|
||
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003938 |
|
||
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.003838 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005003 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003768 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005099 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.010456 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004193 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011347 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | -0.004147 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005555 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004312 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004102 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005003 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003768 |
|
||
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003733 |
|
||
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.003910 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004599 |
|
||
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.003658 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.005457 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.006212 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | 0.003406 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.004958 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004775 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.003742 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.005085 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.005209 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009580 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.005910 |
|
||
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004021 |
|
||
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | -0.003494 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006599 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007853 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006216 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008721 |
|
||
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.005051 |
|
||
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | -0.007717 |
|
||
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003845 |
|
||
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003731 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.005467 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005128 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005714 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003577 |
|
||
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003431 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.008091 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009653 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.004878 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008149 |
|
||
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | 0.004046 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005555 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003822 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.007177 |
|
||
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003621 |
|
||
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004121 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.003910 |
|
||
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004107 |
|
||
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003675 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004107 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.010689 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.008897 |
|
||
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004386 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.007340 |
|
||
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003825 |
|
||
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003572 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.011296 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004018 |
|
||
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.004408 |
|
||
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.003562 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | -0.007425 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005631 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.003840 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | -0.004795 |
|
||
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004248 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | -0.004735 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004070 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005537 |
|
||
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.007261 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (+) 5871 | -0.003406 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | 0.004087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5374 % / 2.5231 %
|
||
|
||
||T1||/||T2|| : 5.6280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 21 | | 0.199802 |
|
||
| 7 1 | 1 1 | 1 | | 0.913861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.037826 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.043663 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.091533 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.044507 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.043832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
|
||
Printed all double excitations greater than 0.034989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2437488352 6.6327432054
|
||
2 0.2716458851 7.3918605481
|
||
3 0.8850436677 24.0832632842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.033304203103725
|
||
@@ 8 2 -109.005407153221768
|
||
@@ 8 3 -108.392009370611817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6445 %
|
||
|
||
Double Excitation Contribution : 2.3555 %
|
||
|
||
||T1||/||T2|| : 6.4384
|
||
|
||
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 | 15 | | -0.693163 |
|
||
| 7 2 | 1 1 | 7 | | 0.693168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.032838 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.032839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.197630
|
||
|
||
Printed all double excitations greater than 0.030695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1512 %
|
||
|
||
Double Excitation Contribution : 2.8488 %
|
||
|
||
||T1||/||T2|| : 5.8398
|
||
|
||
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 | 15 | | 0.692534 |
|
||
| 7 2 | 1 1 | 7 | | 0.692529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.034274 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.034273 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.042702 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.042702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.197131
|
||
|
||
Printed all double excitations greater than 0.033757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5412 %
|
||
|
||
Double Excitation Contribution : 7.4588 %
|
||
|
||
||T1||/||T2|| : 3.5223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.674886 |
|
||
| 7 2 | 2 1 | 8 | | 0.674894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.083450 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.098011 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.098008 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.083451 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.058961 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.058965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.192397
|
||
|
||
Printed all double excitations greater than 0.054622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2025564898 5.5118424692
|
||
2 0.2407704190 6.5516963782
|
||
3 0.8795309865 23.9332555970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.074496548470606
|
||
@@ 8 2 -109.036282619293942
|
||
@@ 8 3 -108.397522051850004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 0.5039 %
|
||
|
||
||T1||/||T2|| : 12.1849
|
||
|
||
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 | 15 | | 0.697093 |
|
||
| 7 2 | 1 1 | 7 | | 0.697097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016651 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1990 % / 0.6806 %
|
||
|
||
||T1||/||T2|| : 10.6152
|
||
|
||
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 | 15 | | 0.698283 |
|
||
| 7 2 | 1 1 | 7 | | -0.698271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019246 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.019243 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.021211 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.021211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.018758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3869 % / 1.5668 %
|
||
|
||
||T1||/||T2|| : 7.0842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.692153 |
|
||
| 7 2 | 2 1 | 8 | | 0.692135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.036417 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.043685 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.043689 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.036414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198037
|
||
|
||
|
||
Printed all double excitations greater than 0.027955
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2770530383068461
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1002876268358079
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1648636584896082
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1701876657048871
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1755872085600032
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1770653299204952
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1774014118425811
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1775077516668233
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1775359521949866
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1775343204540718
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1775354389645827
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1775342402231104
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1775347356481944
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1775345216755113
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1775345538843567
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1775345636662280
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.177534563666
|
||
Final 2-norm of the CC vector function: 9.80785858D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7184201250
|
||
|
||
Total RSTAR energy: -109.2770530383
|
||
|
||
Total CCSD energy: -109.1775345637
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.3480973902 9.4722118275
|
||
2 0.4093485094 11.1389395660
|
||
3 0.4876034994 13.2683661636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.829437173456910
|
||
@@ 1 2 -108.768186054232586
|
||
@@ 1 3 -108.689931064291642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0208 %
|
||
|
||
Double Excitation Contribution : 98.9792 %
|
||
|
||
||T1||/||T2|| : 0.1016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.061160 |
|
||
| 2 2 | 2 1 | 28 | | -0.023990 |
|
||
| 3 3 | 1 1 | 34 | | 0.061159 |
|
||
| 3 3 | 2 1 | 35 | | -0.023989 |
|
||
| 5 5 | 1 1 | 41 | | -0.031382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.388409 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.388407 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.761656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.020207
|
||
|
||
Printed all double excitations greater than 0.198977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0260 %
|
||
|
||
Double Excitation Contribution : 99.9740 %
|
||
|
||
||T1||/||T2|| : 0.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011397 |
|
||
| 3 3 | 5 1 | 38 | | -0.011395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282204 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564402 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282210 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282202 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564401 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.003223
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6742 %
|
||
|
||
Double Excitation Contribution : 96.3258 %
|
||
|
||
||T1||/||T2|| : 0.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.127032 |
|
||
| 2 2 | 2 1 | 28 | | 0.044121 |
|
||
| 3 3 | 1 1 | 34 | | 0.127036 |
|
||
| 3 3 | 2 1 | 35 | | -0.044122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.324313 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.324312 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.579245 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.579238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.038336
|
||
|
||
Printed all double excitations greater than 0.196291
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.5397211976 14.6865608742
|
||
2 0.6076465343 16.5349033094
|
||
3 0.6143693033 16.7178391592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.637813366064918
|
||
@@ 1 2 -108.569888029339353
|
||
@@ 1 3 -108.563165260355191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7155 %
|
||
|
||
Double Excitation Contribution (+/-): 74.1750 % / 13.1095 %
|
||
|
||
||T1||/||T2|| : 0.3817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.195448 |
|
||
| 3 3 | 1 1 | 34 | | 0.195448 |
|
||
| 5 5 | 1 1 | 41 | | 0.190007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.214223 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.214223 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.808456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9262
|
||
|
||
|
||
Printed all single excitations greater than 0.071318
|
||
|
||
|
||
Printed all double excitations greater than 0.186852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6048 % / 5.5755 %
|
||
|
||
||T1||/||T2|| : 3.8962
|
||
|
||
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 | 14 | | 0.756834 |
|
||
| 5 5 | 1 1 | 41 | | -0.533628 |
|
||
| 5 5 | 2 1 | 42 | | 0.242330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.052708 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.052708 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.053864 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.124762 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.050991 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.124762 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.050991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.193721
|
||
|
||
|
||
Printed all double excitations greater than 0.049720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6233 % / 16.6622 %
|
||
|
||
||T1||/||T2|| : 2.1875
|
||
|
||
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 | 14 | | 0.650650 |
|
||
| 5 5 | 1 1 | 41 | | 0.596893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.259521 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.259521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.181895
|
||
|
||
|
||
Printed all double excitations greater than 0.083151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4066914638 11.0666376765
|
||
2 0.5215474190 14.1920272029
|
||
3 0.5502702830 14.9736160900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.770843099861139
|
||
@@ 2 2 -108.655987144638075
|
||
@@ 2 3 -108.627264280668555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5968 %
|
||
|
||
Double Excitation Contribution : 56.4032 %
|
||
|
||
||T1||/||T2|| : 0.8792
|
||
|
||
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 | 31 | | 0.646706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.565708 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182335 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.393208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.132056
|
||
|
||
Printed all double excitations greater than 0.150204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.4719 %
|
||
|
||
Double Excitation Contribution : 61.5281 %
|
||
|
||
||T1||/||T2|| : 0.7907
|
||
|
||
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 | 31 | | 0.612101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.470701 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.525205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.124051
|
||
|
||
Printed all double excitations greater than 0.156880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.3952 %
|
||
|
||
Double Excitation Contribution : 78.6048 %
|
||
|
||
||T1||/||T2|| : 0.5217
|
||
|
||
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 | 31 | | 0.443097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.483771 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185714 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.654639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.092510
|
||
|
||
Printed all double excitations greater than 0.177319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3745239777 10.1913158540
|
||
2 0.4118747054 11.2076808551
|
||
3 0.4740767925 12.9002857467
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.803010585929712
|
||
@@ 2 2 -108.765659858261230
|
||
@@ 2 3 -108.703457771130061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 5.7216 %
|
||
|
||
||T1||/||T2|| : 4.0106
|
||
|
||
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 | 31 | | 0.957593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.143408 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.050422 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.131284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.194059
|
||
|
||
|
||
Printed all double excitations greater than 0.048387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4346 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1764 % / 85.3890 %
|
||
|
||
||T1||/||T2|| : 0.1886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.042030 |
|
||
| 2 1 | 1 2 | 8 | | 0.137090 |
|
||
| 2 1 | 2 2 | 9 | | -0.044490 |
|
||
| 6 5 | 1 1 | 31 | | 0.095064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.617201 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.323202 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.643625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.037066
|
||
|
||
|
||
Printed all double excitations greater than 0.196535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3771 %
|
||
|
||
Double Excitation Contribution (+/-): 35.4543 % / 42.1685 %
|
||
|
||
||T1||/||T2|| : 0.5369
|
||
|
||
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 | 31 | | 0.463288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.581725 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489566 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.382498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.094609
|
||
|
||
|
||
Printed all double excitations greater than 0.176208
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4066914638 11.0666376765
|
||
2 0.5215474190 14.1920272029
|
||
3 0.5502702830 14.9736160900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.770843099861125
|
||
@@ 3 2 -108.655987144638075
|
||
@@ 3 3 -108.627264280668541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5968 %
|
||
|
||
Double Excitation Contribution : 56.4032 %
|
||
|
||
||T1||/||T2|| : 0.8792
|
||
|
||
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 | 31 | | 0.646706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182335 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.565708 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.393208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.132056
|
||
|
||
Printed all double excitations greater than 0.150204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.4719 %
|
||
|
||
Double Excitation Contribution : 61.5281 %
|
||
|
||
||T1||/||T2|| : 0.7907
|
||
|
||
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 | 31 | | 0.612101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.525205 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.470701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.124051
|
||
|
||
Printed all double excitations greater than 0.156880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.3952 %
|
||
|
||
Double Excitation Contribution : 78.6048 %
|
||
|
||
||T1||/||T2|| : 0.5217
|
||
|
||
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 | 31 | | 0.443097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185714 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483771 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.654639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.092510
|
||
|
||
Printed all double excitations greater than 0.177319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3745239777 10.1913158540
|
||
2 0.4118747054 11.2076808551
|
||
3 0.4740767925 12.9002857467
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.803010585929712
|
||
@@ 3 2 -108.765659858261230
|
||
@@ 3 3 -108.703457771130061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1316 % / 5.7216 %
|
||
|
||
||T1||/||T2|| : 4.0106
|
||
|
||
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 | 31 | | 0.957593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.143408 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.050422 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.131284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.194059
|
||
|
||
|
||
Printed all double excitations greater than 0.048387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4346 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1764 % / 85.3890 %
|
||
|
||
||T1||/||T2|| : 0.1886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.042030 |
|
||
| 3 1 | 1 2 | 8 | | 0.137090 |
|
||
| 3 1 | 2 2 | 9 | | -0.044490 |
|
||
| 7 5 | 1 1 | 31 | | 0.095064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.617201 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.323202 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.643625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.037066
|
||
|
||
|
||
Printed all double excitations greater than 0.196535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3771 %
|
||
|
||
Double Excitation Contribution (+/-): 35.4543 % / 42.1685 %
|
||
|
||
||T1||/||T2|| : 0.5369
|
||
|
||
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 | 31 | | 0.463288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.489566 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.581725 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.382498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.094609
|
||
|
||
|
||
Printed all double excitations greater than 0.176208
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.4876034169 13.2683639205
|
||
2 0.4901789911 13.3384488574
|
||
3 0.5315298301 14.4636624267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.689931146722444
|
||
@@ 4 2 -108.687355572604289
|
||
@@ 4 3 -108.646004733537126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9402 %
|
||
|
||
Double Excitation Contribution : 98.0598 %
|
||
|
||
||T1||/||T2|| : 0.1407
|
||
|
||
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 | 14 | | 0.092313 |
|
||
| 2 3 | 2 1 | 15 | | -0.032063 |
|
||
| 3 2 | 1 1 | 7 | | 0.092313 |
|
||
| 3 2 | 2 1 | 8 | | -0.032063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.656649 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.656507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.027858
|
||
|
||
Printed all double excitations greater than 0.198050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5373 %
|
||
|
||
Double Excitation Contribution : 96.4627 %
|
||
|
||
||T1||/||T2|| : 0.1915
|
||
|
||
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 | 14 | | 0.124145 |
|
||
| 2 3 | 2 1 | 15 | | -0.043859 |
|
||
| 3 2 | 1 1 | 7 | | 0.124144 |
|
||
| 3 2 | 2 1 | 8 | | -0.043859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.636831 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.636687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9196
|
||
|
||
Printed all single excitations greater than 0.037616
|
||
|
||
Printed all double excitations greater than 0.196431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4197 %
|
||
|
||
Double Excitation Contribution : 94.5803 %
|
||
|
||
||T1||/||T2|| : 0.2394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.156049 |
|
||
| 2 3 | 2 1 | 15 | | 0.048553 |
|
||
| 3 2 | 1 1 | 7 | | 0.156049 |
|
||
| 3 2 | 2 1 | 8 | | -0.048553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.465751 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.465764 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.465751 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.465764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.046560
|
||
|
||
Printed all double excitations greater than 0.194505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.3463414621 9.4244305919
|
||
2 0.4058022712 11.0424415162
|
||
3 0.5088648126 13.8469159274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.831193101607354
|
||
@@ 4 2 -108.771732292419870
|
||
@@ 4 3 -108.668669751035509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0708 % / 99.6726 %
|
||
|
||
||T1||/||T2|| : 0.0507
|
||
|
||
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 | 14 | | -0.032725 |
|
||
| 3 2 | 1 1 | 7 | | -0.032725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.491879 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.484178 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491879 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.484178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.010132
|
||
|
||
|
||
Printed all double excitations greater than 0.199743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 98.8543 %
|
||
|
||
||T1||/||T2|| : 0.0994
|
||
|
||
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 | 14 | | -0.066596 |
|
||
| 3 2 | 1 1 | 7 | | 0.066596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.498791 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.474404 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.498791 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.474404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.019792
|
||
|
||
|
||
Printed all double excitations greater than 0.199018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3460 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1664 % / 81.4875 %
|
||
|
||
||T1||/||T2|| : 0.3753
|
||
|
||
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 | 14 | | 0.231757 |
|
||
| 2 3 | 2 1 | 15 | | -0.084267 |
|
||
| 3 2 | 1 1 | 7 | | -0.231757 |
|
||
| 3 2 | 2 1 | 8 | | 0.084267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.320508 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.388313 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.410721 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.388313 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.410721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
|
||
Printed all single excitations greater than 0.070274
|
||
|
||
|
||
Printed all double excitations greater than 0.187247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.2133396143 5.8052662123
|
||
2 0.3573734014 9.7246249317
|
||
3 0.5978007570 16.2669860808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.964194949351324
|
||
@@ 5 2 -108.820161162275653
|
||
@@ 5 3 -108.579733806625413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5014 %
|
||
|
||
Double Excitation Contribution : 4.4986 %
|
||
|
||
||T1||/||T2|| : 4.6075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685660 |
|
||
| 7 3 | 1 1 | 37 | | 0.685660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.048337 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.066546 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.066546 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.048337 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.043315 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.057622 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043315 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.057622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195450
|
||
|
||
Printed all double excitations greater than 0.042420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7761 %
|
||
|
||
Double Excitation Contribution : 4.2239 %
|
||
|
||
||T1||/||T2|| : 4.7618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.577220 |
|
||
| 5 1 | 2 2 | 16 | | 0.252506 |
|
||
| 6 2 | 1 1 | 29 | | 0.521497 |
|
||
| 7 3 | 1 1 | 37 | | 0.521497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.043520 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.043520 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049720 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195731
|
||
|
||
Printed all double excitations greater than 0.041104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5205 %
|
||
|
||
Double Excitation Contribution : 6.4795 %
|
||
|
||
||T1||/||T2|| : 3.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.772522 |
|
||
| 5 1 | 2 2 | 16 | | 0.239254 |
|
||
| 6 2 | 1 1 | 29 | | 0.311307 |
|
||
| 7 3 | 1 1 | 37 | | 0.311307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.053527 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.062320 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.077980 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.077980 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.054397 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.061903 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054397 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.061903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.193412
|
||
|
||
Printed all double excitations greater than 0.050910
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.0790424227 2.1508537326
|
||
2 0.1408780808 3.8334875837
|
||
3 0.3977705642 10.8238876510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.098492140980468
|
||
@@ 5 2 -109.036656482855633
|
||
@@ 5 3 -108.779763999422897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1662 % / 0.4169 %
|
||
|
||
||T1||/||T2|| : 13.0575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693579 |
|
||
| 7 3 | 1 1 | 37 | | 0.693579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005632 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005632 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005045 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005445 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006837 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005023 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003153 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005045 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005445 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006837 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005023 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003153 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005603 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003242 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003490 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004475 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004250 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003549 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004430 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004711 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007776 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003490 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003549 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004430 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004711 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003543 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003106 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009376 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005603 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009418 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003835 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008946 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003960 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007776 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004475 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004250 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003242 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004317 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004317 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003121 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003126 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007345 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003720 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005102 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005102 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004549 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011583 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004203 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003706 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004063 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011583 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004063 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003605 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003183 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003483 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003778 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004003 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005037 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004972 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003250 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006489 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004108 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012037 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003386 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013561 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003834 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012037 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003250 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007991 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004108 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004233 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003923 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003121 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003126 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007345 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011583 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003483 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003778 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005102 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004549 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004063 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003720 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011583 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004203 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003706 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004063 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004124 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003183 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003605 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003446 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005102 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003250 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012037 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004003 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006489 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005037 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004972 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003250 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007991 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004108 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013561 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012037 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003386 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004108 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003834 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004233 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003923 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009376 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009418 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003835 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008946 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003960 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003543 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0903 % / 0.5871 %
|
||
|
||
||T1||/||T2|| : 12.1082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.696792 |
|
||
| 7 3 | 1 1 | 37 | | -0.696792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.018352 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.018352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2057 % / 1.0549 %
|
||
|
||
||T1||/||T2|| : 8.8503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.926255 |
|
||
| 5 1 | 2 2 | 16 | | -0.321064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.035607 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.035607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022455
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2124960894 5.7823127304
|
||
2 0.4489305127 12.2160206649
|
||
3 0.6434813646 17.5100186448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.965038474315733
|
||
@@ 6 2 -108.728604050958367
|
||
@@ 6 3 -108.534053199040230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4424 %
|
||
|
||
Double Excitation Contribution : 5.5576 %
|
||
|
||
||T1||/||T2|| : 4.1223
|
||
|
||
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 | 9 | | 0.963040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059589 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127386 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.075019 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194363
|
||
|
||
Printed all double excitations greater than 0.047149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7879 %
|
||
|
||
Double Excitation Contribution : 4.2121 %
|
||
|
||
||T1||/||T2|| : 4.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.928851 |
|
||
| 5 2 | 2 1 | 18 | | -0.265251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069801 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.043725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195743
|
||
|
||
Printed all double excitations greater than 0.041047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9890 %
|
||
|
||
Double Excitation Contribution : 48.0110 %
|
||
|
||
||T1||/||T2|| : 1.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.684654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.506116 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.181642 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.347573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.144207
|
||
|
||
Printed all double excitations greater than 0.138580
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1686833153 4.5901065032
|
||
2 0.3999961659 10.8844493516
|
||
3 0.6458987677 17.5757995283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.008851248337962
|
||
@@ 6 2 -108.777538397810517
|
||
@@ 6 3 -108.531635795978573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 1.0475 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.982238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.022673 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030268 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044766 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
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 : 10.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 10.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.931686 |
|
||
| 5 2 | 2 1 | 18 | | -0.295817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026927 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.021483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0777 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0083 % / 25.9140 %
|
||
|
||
||T1||/||T2|| : 1.6067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.821605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.229935 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.113985 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.130413 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.390248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.169797
|
||
|
||
|
||
Printed all double excitations greater than 0.105683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2124960894 5.7823127304
|
||
2 0.4489305127 12.2160206649
|
||
3 0.6434813646 17.5100186448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.965038474315733
|
||
@@ 7 2 -108.728604050958367
|
||
@@ 7 3 -108.534053199040230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4424 %
|
||
|
||
Double Excitation Contribution : 5.5576 %
|
||
|
||
||T1||/||T2|| : 4.1223
|
||
|
||
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 | 9 | | 0.963040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059589 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.075019 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127386 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194363
|
||
|
||
Printed all double excitations greater than 0.047149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7879 %
|
||
|
||
Double Excitation Contribution : 4.2121 %
|
||
|
||
||T1||/||T2|| : 4.7688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.928851 |
|
||
| 5 3 | 2 1 | 21 | | -0.265251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069801 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.043725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195743
|
||
|
||
Printed all double excitations greater than 0.041047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9890 %
|
||
|
||
Double Excitation Contribution : 48.0110 %
|
||
|
||
||T1||/||T2|| : 1.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.684654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.181642 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.506116 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.347573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.144207
|
||
|
||
Printed all double excitations greater than 0.138580
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1686833153 4.5901065032
|
||
2 0.3999961659 10.8844493516
|
||
3 0.6458987677 17.5757995283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.008851248337962
|
||
@@ 7 2 -108.777538397810517
|
||
@@ 7 3 -108.531635795978573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 1.0475 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.982238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.022673 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044766 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025568 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
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 : 10.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 10.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.931686 |
|
||
| 5 3 | 2 1 | 21 | | -0.295817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026927 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.021483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0777 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0083 % / 25.9140 %
|
||
|
||
||T1||/||T2|| : 1.6067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.821605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.130413 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.113985 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.229935 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.390248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.169797
|
||
|
||
|
||
Printed all double excitations greater than 0.105683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.1913234396 5.2061756223
|
||
2 0.2133396683 5.8052676802
|
||
3 0.8342300896 22.7005554869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.986211124104855
|
||
@@ 8 2 -108.964194895406976
|
||
@@ 8 3 -108.343304474093870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9269 %
|
||
|
||
Double Excitation Contribution : 3.0731 %
|
||
|
||
||T1||/||T2|| : 5.6160
|
||
|
||
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 | 15 | | -0.690053 |
|
||
| 7 2 | 1 1 | 7 | | 0.690053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.035377 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.035377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196903
|
||
|
||
Printed all double excitations greater than 0.035061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5015 %
|
||
|
||
Double Excitation Contribution : 4.4985 %
|
||
|
||
||T1||/||T2|| : 4.6076
|
||
|
||
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 | 15 | | 0.685661 |
|
||
| 7 2 | 1 1 | 7 | | 0.685661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043317 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.057621 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043317 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.057621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195450
|
||
|
||
Printed all double excitations greater than 0.042419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3607 %
|
||
|
||
Double Excitation Contribution : 18.6393 %
|
||
|
||
||T1||/||T2|| : 2.0893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.631286 |
|
||
| 7 2 | 2 1 | 8 | | 0.631290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.106909 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.126757 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.126757 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.106909 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.088303 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.088303 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.117380 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.142730 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.142730 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.117379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.180400
|
||
|
||
Printed all double excitations greater than 0.086347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.1408778134 3.8334803081
|
||
2 0.1786301947 4.8607748599
|
||
3 0.7416705435 20.1818821158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.036656750227891
|
||
@@ 8 2 -108.998904368949255
|
||
@@ 8 3 -108.435864020189328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0903 % / 0.5872 %
|
||
|
||
||T1||/||T2|| : 12.1080
|
||
|
||
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 | 15 | | 0.696791 |
|
||
| 7 2 | 1 1 | 7 | | 0.696791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005622 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005622 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005270 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005466 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005270 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005466 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007240 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004984 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003302 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007240 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004984 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003302 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009554 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007318 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.015552 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009091 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004056 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004157 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007026 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007026 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004157 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.015552 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009091 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004056 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009554 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007318 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004031 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004031 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007086 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011796 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003770 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003696 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004002 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004131 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003702 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004271 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003755 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003885 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003735 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004545 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004170 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004822 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006411 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005652 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014076 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003895 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003560 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011935 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004188 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003325 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005154 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003433 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004000 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004118 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004058 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003892 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007086 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003702 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004545 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004002 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004271 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003755 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011796 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004131 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003735 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003885 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003770 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003696 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006411 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004170 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004822 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003560 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003325 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005652 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004000 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014076 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004188 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005154 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003433 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011935 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004118 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003895 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004058 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003892 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005414 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006293 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006734 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003542 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005357 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.009640 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006461 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004824 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008775 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006947 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003447 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004188 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005057 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004334 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.003943 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005414 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006293 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.009640 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006461 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004824 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003542 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006734 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006947 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003447 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004188 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005057 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004334 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.003943 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008775 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1076 % / 0.9856 %
|
||
|
||
||T1||/||T2|| : 9.5118
|
||
|
||
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 | 15 | | 0.696915 |
|
||
| 7 2 | 1 1 | 7 | | -0.696914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021387 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.028742 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021387 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.028742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6283 % / 96.0730 %
|
||
|
||
||T1||/||T2|| : 0.1847
|
||
|
||
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 | 23 | | 0.067891 |
|
||
| 6 3 | 2 1 | 16 | | -0.043149 |
|
||
| 7 2 | 2 1 | 8 | | -0.043153 |
|
||
| 8 1 | 1 2 | 4 | | -0.152654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674124 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.036324
|
||
|
||
|
||
Printed all double excitations greater than 0.196674
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1775345636662280
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2319531492230027
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2178968964965691
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2196823507531889
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2202641191732795
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2205228244124839
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2206825557553032
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2207218364713697
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2207300359361994
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2207309773911561
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2207306991825249
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2207310310537167
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2207309841569725
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2207310118267287
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2207310137856524
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.220731013786
|
||
Final 2-norm of the CC vector function: 3.98450522D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7184201250
|
||
|
||
Total RSTAR energy: -109.1775345637
|
||
|
||
Total CC3 energy: -109.2207310138
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.487603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2720444938 7.4027072428
|
||
2 0.3426970164 9.3252601821
|
||
3 0.4033997886 10.9770666369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.948686519994638
|
||
@@ 1 2 -108.878033997339628
|
||
@@ 1 3 -108.817331225220073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7064 %
|
||
|
||
Double Excitation Contribution : 99.2936 %
|
||
|
||
||T1||/||T2|| : 0.0843
|
||
|
||
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 | 14 | | -0.018039 |
|
||
| 2 2 | 1 1 | 27 | | 0.051426 |
|
||
| 2 2 | 2 1 | 28 | | -0.020668 |
|
||
| 3 3 | 1 1 | 34 | | 0.051426 |
|
||
| 3 3 | 2 1 | 35 | | -0.020668 |
|
||
| 5 5 | 1 1 | 41 | | -0.016830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384453 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384453 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.016810
|
||
|
||
Printed all double excitations greater than 0.199292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0247 %
|
||
|
||
Double Excitation Contribution : 99.9753 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011111 |
|
||
| 3 3 | 5 1 | 38 | | -0.011111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282060 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564121 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282061 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282060 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564122 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.003143
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2185 %
|
||
|
||
Double Excitation Contribution : 99.7815 %
|
||
|
||
||T1||/||T2|| : 0.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 16 | | -0.011285 |
|
||
| 2 2 | 1 1 | 27 | | 0.027138 |
|
||
| 2 2 | 2 1 | 28 | | -0.012895 |
|
||
| 3 3 | 1 1 | 34 | | -0.027138 |
|
||
| 3 3 | 2 1 | 35 | | 0.012895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.224477 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.224476 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.613237 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.613240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9246
|
||
|
||
Printed all single excitations greater than 0.009348
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
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= 0.403400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274744 7.476161
|
||
2 0.345118 9.391146
|
||
3 0.406784 11.069150
|
||
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= 0.406784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274628 7.473017
|
||
2 0.345024 9.388580
|
||
3 0.406655 11.065640
|
||
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= 0.406655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274632 7.473124
|
||
2 0.345028 9.388678
|
||
3 0.406660 11.065773
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.814071319688352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7172 %
|
||
|
||
Double Excitation Contribution : 99.2828 %
|
||
|
||
||T1||/||T2|| : 0.0850
|
||
|
||
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 | 14 | | -0.017795 |
|
||
| 2 2 | 1 1 | 27 | | 0.051834 |
|
||
| 2 2 | 2 1 | 28 | | -0.020800 |
|
||
| 3 3 | 1 1 | 34 | | 0.051834 |
|
||
| 3 3 | 2 1 | 35 | | -0.020800 |
|
||
| 5 5 | 1 1 | 41 | | -0.017379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384581 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384581 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.016937
|
||
|
||
Printed all double excitations greater than 0.199282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0247 %
|
||
|
||
Double Excitation Contribution : 99.9753 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011123 |
|
||
| 3 3 | 5 1 | 38 | | -0.011123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282048 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564092 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282048 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282046 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564090 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.003146
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2106 %
|
||
|
||
Double Excitation Contribution : 99.7894 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 16 | | -0.010758 |
|
||
| 2 2 | 1 1 | 27 | | 0.026746 |
|
||
| 2 2 | 2 1 | 28 | | -0.012519 |
|
||
| 3 3 | 1 1 | 34 | | -0.026746 |
|
||
| 3 3 | 2 1 | 35 | | 0.012519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.218428 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.218428 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.618498 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.618497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9286
|
||
|
||
Printed all single excitations greater than 0.009178
|
||
|
||
Printed all double excitations greater than 0.199789
|
||
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= 0.345028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276515 7.524344
|
||
2 0.346718 9.434681
|
||
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= 0.346718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276465 7.523009
|
||
2 0.346673 9.433449
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.874058146378957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7249 %
|
||
|
||
Double Excitation Contribution : 99.2751 %
|
||
|
||
||T1||/||T2|| : 0.0854
|
||
|
||
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 | 14 | | -0.017625 |
|
||
| 2 2 | 1 1 | 27 | | 0.052121 |
|
||
| 2 2 | 2 1 | 28 | | -0.020896 |
|
||
| 3 3 | 1 1 | 34 | | 0.052121 |
|
||
| 3 3 | 2 1 | 35 | | -0.020896 |
|
||
| 5 5 | 1 1 | 41 | | -0.017764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384697 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384697 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.017028
|
||
|
||
Printed all double excitations greater than 0.199274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0248 %
|
||
|
||
Double Excitation Contribution : 99.9752 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | -0.011129 |
|
||
| 3 3 | 5 1 | 38 | | -0.011129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282037 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564072 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282037 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282036 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564072 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.003148
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278515 7.578768
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278458 7.577219
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.942273324042489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7332 %
|
||
|
||
Double Excitation Contribution : 99.2668 %
|
||
|
||
||T1||/||T2|| : 0.0859
|
||
|
||
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 | 14 | | -0.017452 |
|
||
| 2 2 | 1 1 | 27 | | 0.052428 |
|
||
| 2 2 | 2 1 | 28 | | -0.021000 |
|
||
| 3 3 | 1 1 | 34 | | 0.052428 |
|
||
| 3 3 | 2 1 | 35 | | -0.021000 |
|
||
| 5 5 | 1 1 | 41 | | -0.018171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384818 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384818 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.017126
|
||
|
||
Printed all double excitations greater than 0.199265
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.614369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4415622973 12.0155213258
|
||
2 0.5336704213 14.5219108755
|
||
3 0.5937141208 16.1557830510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.779168716437482
|
||
@@ 1 2 -108.687060592486759
|
||
@@ 1 3 -108.627016893020752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7905 %
|
||
|
||
Double Excitation Contribution (+/-): 81.7659 % / 15.4435 %
|
||
|
||
||T1||/||T2|| : 0.1694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.061717 |
|
||
| 3 3 | 1 1 | 34 | | 0.061717 |
|
||
| 5 5 | 1 1 | 41 | | 0.120658 |
|
||
| 5 5 | 2 1 | 42 | | -0.039461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234826 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234826 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9169
|
||
|
||
|
||
Printed all single excitations greater than 0.033410
|
||
|
||
|
||
Printed all double excitations greater than 0.197190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8574 % / 75.1403 %
|
||
|
||
||T1||/||T2|| : 0.5620
|
||
|
||
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 | 41 | | 0.457540 |
|
||
| 5 5 | 2 1 | 42 | | -0.120282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.568375 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182595 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.568375 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.097984
|
||
|
||
|
||
Printed all double excitations greater than 0.174353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4997 % / 2.3885 %
|
||
|
||
||T1||/||T2|| : 5.7986
|
||
|
||
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 | 14 | | 0.942245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.059146 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.059146 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.038744 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.038744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
|
||
Printed all double excitations greater than 0.033989
|
||
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= 0.593714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.442547 12.042327
|
||
2 0.534468 14.543615
|
||
3 0.593954 16.162317
|
||
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= 0.593954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.442537 12.042038
|
||
2 0.534461 14.543412
|
||
3 0.593953 16.162271
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.626778472956431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8354 %
|
||
|
||
Double Excitation Contribution (+/-): 81.7317 % / 15.4328 %
|
||
|
||
||T1||/||T2|| : 0.1708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.063014 |
|
||
| 3 3 | 1 1 | 34 | | 0.063014 |
|
||
| 5 5 | 1 1 | 41 | | 0.120960 |
|
||
| 5 5 | 2 1 | 42 | | -0.039531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234741 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234741 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9169
|
||
|
||
|
||
Printed all single excitations greater than 0.033678
|
||
|
||
|
||
Printed all double excitations greater than 0.197144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.2132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8545 % / 74.9323 %
|
||
|
||
||T1||/||T2|| : 0.5652
|
||
|
||
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 | 41 | | 0.459609 |
|
||
| 5 5 | 2 1 | 42 | | -0.120952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.567476 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182543 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.567476 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.098414
|
||
|
||
|
||
Printed all double excitations greater than 0.174111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4974 % / 2.3776 %
|
||
|
||
||T1||/||T2|| : 5.8123
|
||
|
||
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 | 14 | | 0.942206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.058807 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.058807 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.038727 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.038727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.197104
|
||
|
||
|
||
Printed all double excitations greater than 0.033912
|
||
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= 0.534461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.445276 12.116569
|
||
2 0.536683 14.603887
|
||
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= 0.536683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.445175 12.113837
|
||
2 0.536606 14.601791
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.684125041230246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9615 %
|
||
|
||
Double Excitation Contribution (+/-): 81.6345 % / 15.4040 %
|
||
|
||
||T1||/||T2|| : 0.1747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.066521 |
|
||
| 3 3 | 1 1 | 34 | | 0.066521 |
|
||
| 5 5 | 1 1 | 41 | | 0.121825 |
|
||
| 5 5 | 2 1 | 42 | | -0.039736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234516 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234516 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9170
|
||
|
||
|
||
Printed all single excitations greater than 0.034418
|
||
|
||
|
||
Printed all double excitations greater than 0.197016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8472 % / 74.3347 %
|
||
|
||
||T1||/||T2|| : 0.5745
|
||
|
||
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 | 41 | | 0.465484 |
|
||
| 5 5 | 2 1 | 42 | | -0.122692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.564950 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182190 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.564950 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.099635
|
||
|
||
|
||
Printed all double excitations greater than 0.173415
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.445175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.449135 12.221584
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.449135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448970 12.217092
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448976 12.217266
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.771754730355610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1508 %
|
||
|
||
Double Excitation Contribution (+/-): 81.4879 % / 15.3613 %
|
||
|
||
||T1||/||T2|| : 0.1804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.071423 |
|
||
| 3 3 | 1 1 | 34 | | 0.071424 |
|
||
| 5 5 | 1 1 | 41 | | 0.123171 |
|
||
| 5 5 | 2 1 | 42 | | -0.040046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234154 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234154 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.839405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9172
|
||
|
||
|
||
Printed all single excitations greater than 0.035501
|
||
|
||
|
||
Printed all double excitations greater than 0.196824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.550270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3300299537 8.9805718718
|
||
2 0.4390912289 11.9482801335
|
||
3 0.4900066844 13.3337601547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.890701060055207
|
||
@@ 2 2 -108.781639784859280
|
||
@@ 2 3 -108.730724329384429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6081 %
|
||
|
||
Double Excitation Contribution : 84.3919 %
|
||
|
||
||T1||/||T2|| : 0.4301
|
||
|
||
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 | 31 | | 0.382608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.671496 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211538 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.541130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.079014
|
||
|
||
Printed all double excitations greater than 0.183730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4989 %
|
||
|
||
Double Excitation Contribution : 94.5011 %
|
||
|
||
||T1||/||T2|| : 0.2412
|
||
|
||
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 | 31 | | -0.224185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.372575 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.810530 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.296168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.046899
|
||
|
||
Printed all double excitations greater than 0.194423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7300 %
|
||
|
||
Double Excitation Contribution : 34.2700 %
|
||
|
||
||T1||/||T2|| : 1.3849
|
||
|
||
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 | 31 | | 0.799380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.126466 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.291297 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.201412 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.165372 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.212882 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.204881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.162148
|
||
|
||
Printed all double excitations greater than 0.117081
|
||
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= 0.490007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332631 9.051345
|
||
2 0.441723 12.019883
|
||
3 0.491358 13.370519
|
||
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= 0.491358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332572 9.049741
|
||
2 0.441666 12.018342
|
||
3 0.491337 13.369958
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.729394073298124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0553 %
|
||
|
||
Double Excitation Contribution : 83.9447 %
|
||
|
||
||T1||/||T2|| : 0.4373
|
||
|
||
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 | 31 | | 0.388179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.670162 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210916 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.539017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.080138
|
||
|
||
Printed all double excitations greater than 0.183243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8594 %
|
||
|
||
Double Excitation Contribution : 94.1406 %
|
||
|
||
||T1||/||T2|| : 0.2495
|
||
|
||
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 | 31 | | -0.231807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.366956 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.809079 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.300261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.048412
|
||
|
||
Printed all double excitations greater than 0.194052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7902 %
|
||
|
||
Double Excitation Contribution : 34.2098 %
|
||
|
||
||T1||/||T2|| : 1.3868
|
||
|
||
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 | 31 | | 0.799911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140475 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.281654 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.200523 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.165256 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.216370 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.205760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.162222
|
||
|
||
Printed all double excitations greater than 0.116978
|
||
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= 0.441666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334608 9.105151
|
||
2 0.443734 12.074614
|
||
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= 0.443734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334527 9.102933
|
||
2 0.443651 12.072357
|
||
|
||
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.777080027748369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4106 %
|
||
|
||
Double Excitation Contribution : 83.5894 %
|
||
|
||
||T1||/||T2|| : 0.4431
|
||
|
||
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 | 31 | | 0.392553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.669092 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210477 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.537302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.081020
|
||
|
||
Printed all double excitations greater than 0.182855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1659 %
|
||
|
||
Double Excitation Contribution : 93.8341 %
|
||
|
||
||T1||/||T2|| : 0.2563
|
||
|
||
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 | 31 | | -0.238108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.362464 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.807768 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.303544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.049662
|
||
|
||
Printed all double excitations greater than 0.193736
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338684 9.216053
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338536 9.212039
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338542 9.212188
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.882189340606359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.1543 %
|
||
|
||
Double Excitation Contribution : 82.8457 %
|
||
|
||
||T1||/||T2|| : 0.4550
|
||
|
||
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 | 31 | | 0.401553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.666886 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209569 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.533645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.082835
|
||
|
||
Printed all double excitations greater than 0.182039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.474077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3143868750 8.5549020460
|
||
2 0.3369527309 9.1689502224
|
||
3 0.3993572994 10.8670649119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.906344138791411
|
||
@@ 2 2 -108.883778282837710
|
||
@@ 2 3 -108.821373714352092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8967 %
|
||
|
||
Double Excitation Contribution (+/-): 9.6971 % / 84.4062 %
|
||
|
||
||T1||/||T2|| : 0.2503
|
||
|
||
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 | 8 | | 0.105578 |
|
||
| 2 1 | 2 2 | 9 | | -0.050421 |
|
||
| 6 5 | 1 1 | 31 | | -0.208671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583509 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.300516 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.048566
|
||
|
||
|
||
Printed all double excitations greater than 0.194014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.2652 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0188 % / 30.7160 %
|
||
|
||
||T1||/||T2|| : 1.0893
|
||
|
||
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 | 31 | | 0.726784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.216660 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.378301 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.440892 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.206770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.147330
|
||
|
||
|
||
Printed all double excitations greater than 0.135255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0592 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4892 % / 10.4516 %
|
||
|
||
||T1||/||T2|| : 2.0037
|
||
|
||
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 | 31 | | 0.881834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.155656 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.300421 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.128372 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.131139 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.152890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.178952
|
||
|
||
|
||
Printed all double excitations greater than 0.089310
|
||
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= 0.399357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317655 8.643838
|
||
2 0.339913 9.249498
|
||
3 0.400918 10.909535
|
||
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= 0.400918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317589 8.642049
|
||
2 0.339859 9.248034
|
||
3 0.400890 10.908776
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.819840865926054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0294 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5749 % / 84.3957 %
|
||
|
||
||T1||/||T2|| : 0.2533
|
||
|
||
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 | 8 | | 0.106524 |
|
||
| 2 1 | 2 2 | 9 | | -0.050641 |
|
||
| 6 5 | 1 1 | 31 | | -0.211200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.582357 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.298574 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.049110
|
||
|
||
|
||
Printed all double excitations greater than 0.193877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4903 %
|
||
|
||
Double Excitation Contribution (+/-): 14.1820 % / 29.3277 %
|
||
|
||
||T1||/||T2|| : 1.1394
|
||
|
||
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 | 31 | | 0.741490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.220627 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.367455 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.430100 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.192293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.150320
|
||
|
||
|
||
Printed all double excitations greater than 0.131924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 9.9901 % / 10.3619 %
|
||
|
||
||T1||/||T2|| : 1.9783
|
||
|
||
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 | 31 | | 0.879638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.143612 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.308388 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.137937 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.116622 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.164927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.178491
|
||
|
||
|
||
Printed all double excitations greater than 0.090226
|
||
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= 0.339859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320110 8.710644
|
||
2 0.342078 9.308404
|
||
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= 0.342078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320022 8.708247
|
||
2 0.342011 9.306593
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.878720008692497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1398 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4862 % / 84.3740 %
|
||
|
||
||T1||/||T2|| : 0.2558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.107221 |
|
||
| 2 1 | 2 2 | 9 | | -0.050818 |
|
||
| 6 5 | 1 1 | 31 | | -0.213330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.581428 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.297155 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.669066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.049557
|
||
|
||
|
||
Printed all double excitations greater than 0.193763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2134 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5225 % / 28.2641 %
|
||
|
||
||T1||/||T2|| : 1.1803
|
||
|
||
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 | 31 | | 0.752680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.223636 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.358686 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.421425 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.180858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.152595
|
||
|
||
|
||
Printed all double excitations greater than 0.129285
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320902 8.732178
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320867 8.731230
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.899864211162111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1443 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4848 % / 84.3709 %
|
||
|
||
||T1||/||T2|| : 0.2559
|
||
|
||
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 | 8 | | 0.107491 |
|
||
| 2 1 | 2 2 | 9 | | -0.050858 |
|
||
| 6 5 | 1 1 | 31 | | -0.213270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.581379 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.297133 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.669061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.049575
|
||
|
||
|
||
Printed all double excitations greater than 0.193758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.550270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3300299537 8.9805718718
|
||
2 0.4390912289 11.9482801335
|
||
3 0.4900066844 13.3337601547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.890701060055207
|
||
@@ 3 2 -108.781639784859266
|
||
@@ 3 3 -108.730724329384429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6081 %
|
||
|
||
Double Excitation Contribution : 84.3919 %
|
||
|
||
||T1||/||T2|| : 0.4301
|
||
|
||
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 | 31 | | 0.382608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211538 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.671496 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.541130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.079014
|
||
|
||
Printed all double excitations greater than 0.183730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4989 %
|
||
|
||
Double Excitation Contribution : 94.5011 %
|
||
|
||
||T1||/||T2|| : 0.2412
|
||
|
||
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 | 31 | | -0.224185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.372575 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.296168 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.810530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.046899
|
||
|
||
Printed all double excitations greater than 0.194423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7300 %
|
||
|
||
Double Excitation Contribution : 34.2700 %
|
||
|
||
||T1||/||T2|| : 1.3849
|
||
|
||
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 | 31 | | 0.799380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.291297 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.126466 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.201412 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.165372 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.204881 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.212882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.162148
|
||
|
||
Printed all double excitations greater than 0.117081
|
||
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= 0.490007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332631 9.051345
|
||
2 0.441723 12.019883
|
||
3 0.491358 13.370519
|
||
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= 0.491358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332572 9.049741
|
||
2 0.441666 12.018342
|
||
3 0.491337 13.369958
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.729394073298124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0553 %
|
||
|
||
Double Excitation Contribution : 83.9447 %
|
||
|
||
||T1||/||T2|| : 0.4373
|
||
|
||
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 | 31 | | 0.388179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210916 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.670162 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.539017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.080138
|
||
|
||
Printed all double excitations greater than 0.183243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8594 %
|
||
|
||
Double Excitation Contribution : 94.1406 %
|
||
|
||
||T1||/||T2|| : 0.2495
|
||
|
||
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 | 31 | | -0.231807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.366956 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.300261 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.809079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.048412
|
||
|
||
Printed all double excitations greater than 0.194052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7902 %
|
||
|
||
Double Excitation Contribution : 34.2098 %
|
||
|
||
||T1||/||T2|| : 1.3868
|
||
|
||
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 | 31 | | 0.799911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.281654 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140475 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.200523 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.165256 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.205760 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.216370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.162222
|
||
|
||
Printed all double excitations greater than 0.116978
|
||
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= 0.441666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334608 9.105151
|
||
2 0.443734 12.074614
|
||
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= 0.443734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.334527 9.102933
|
||
2 0.443651 12.072357
|
||
|
||
Converged root to diff. 0.000083 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.777080027748369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4106 %
|
||
|
||
Double Excitation Contribution : 83.5894 %
|
||
|
||
||T1||/||T2|| : 0.4431
|
||
|
||
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 | 31 | | 0.392553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210477 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.669092 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.537302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.081020
|
||
|
||
Printed all double excitations greater than 0.182855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1659 %
|
||
|
||
Double Excitation Contribution : 93.8341 %
|
||
|
||
||T1||/||T2|| : 0.2563
|
||
|
||
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 | 31 | | -0.238108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.362464 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.303544 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.807768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.049662
|
||
|
||
Printed all double excitations greater than 0.193736
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338684 9.216053
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338536 9.212039
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338542 9.212188
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.882189340606359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.1543 %
|
||
|
||
Double Excitation Contribution : 82.8457 %
|
||
|
||
||T1||/||T2|| : 0.4550
|
||
|
||
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 | 31 | | 0.401553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209569 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.666886 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.533645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.082835
|
||
|
||
Printed all double excitations greater than 0.182039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.474077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3143868750 8.5549020460
|
||
2 0.3369527309 9.1689502224
|
||
3 0.3993572994 10.8670649119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.906344138791411
|
||
@@ 3 2 -108.883778282837710
|
||
@@ 3 3 -108.821373714352092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8967 %
|
||
|
||
Double Excitation Contribution (+/-): 9.6971 % / 84.4062 %
|
||
|
||
||T1||/||T2|| : 0.2503
|
||
|
||
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 | 8 | | 0.105578 |
|
||
| 3 1 | 2 2 | 9 | | -0.050421 |
|
||
| 7 5 | 1 1 | 31 | | -0.208671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583509 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.300516 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.667595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.048566
|
||
|
||
|
||
Printed all double excitations greater than 0.194014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.2652 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0188 % / 30.7160 %
|
||
|
||
||T1||/||T2|| : 1.0893
|
||
|
||
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 | 31 | | 0.726784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.440892 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.216660 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.378301 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.206770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.147330
|
||
|
||
|
||
Printed all double excitations greater than 0.135255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0592 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4892 % / 10.4516 %
|
||
|
||
||T1||/||T2|| : 2.0037
|
||
|
||
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 | 31 | | 0.881834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.128372 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.155656 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.300421 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.152890 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.131139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.178952
|
||
|
||
|
||
Printed all double excitations greater than 0.089310
|
||
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= 0.399357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317655 8.643838
|
||
2 0.339913 9.249498
|
||
3 0.400918 10.909535
|
||
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= 0.400918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317589 8.642049
|
||
2 0.339859 9.248034
|
||
3 0.400890 10.908776
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.819840865926054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0294 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5749 % / 84.3957 %
|
||
|
||
||T1||/||T2|| : 0.2533
|
||
|
||
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 | 8 | | 0.106524 |
|
||
| 3 1 | 2 2 | 9 | | -0.050641 |
|
||
| 7 5 | 1 1 | 31 | | -0.211200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.582357 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.298574 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.668477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.049110
|
||
|
||
|
||
Printed all double excitations greater than 0.193877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4903 %
|
||
|
||
Double Excitation Contribution (+/-): 14.1820 % / 29.3277 %
|
||
|
||
||T1||/||T2|| : 1.1394
|
||
|
||
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 | 31 | | 0.741490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.430100 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.220627 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.367455 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.192293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.150320
|
||
|
||
|
||
Printed all double excitations greater than 0.131924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 9.9901 % / 10.3619 %
|
||
|
||
||T1||/||T2|| : 1.9783
|
||
|
||
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 | 31 | | 0.879638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.137937 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.143612 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.308388 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.164927 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.116622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.178491
|
||
|
||
|
||
Printed all double excitations greater than 0.090226
|
||
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= 0.339859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320110 8.710644
|
||
2 0.342078 9.308404
|
||
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= 0.342078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320022 8.708247
|
||
2 0.342011 9.306593
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.878720008692497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1398 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4862 % / 84.3740 %
|
||
|
||
||T1||/||T2|| : 0.2558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.107221 |
|
||
| 3 1 | 2 2 | 9 | | -0.050818 |
|
||
| 7 5 | 1 1 | 31 | | -0.213330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.581428 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.297155 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.669066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.049557
|
||
|
||
|
||
Printed all double excitations greater than 0.193763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2134 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5225 % / 28.2641 %
|
||
|
||
||T1||/||T2|| : 1.1803
|
||
|
||
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 | 31 | | 0.752680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.421425 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.223636 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.358686 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.180858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.152595
|
||
|
||
|
||
Printed all double excitations greater than 0.129285
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320902 8.732178
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320867 8.731230
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.899864211162111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1443 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4848 % / 84.3709 %
|
||
|
||
||T1||/||T2|| : 0.2559
|
||
|
||
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 | 8 | | 0.107491 |
|
||
| 3 1 | 2 2 | 9 | | -0.050858 |
|
||
| 7 5 | 1 1 | 31 | | -0.213270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.581379 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.297133 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.669061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.049575
|
||
|
||
|
||
Printed all double excitations greater than 0.193758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3413762017 9.2893189833
|
||
2 0.4015289184 10.9261576698
|
||
3 0.4172594342 11.3542067789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.879354812134679
|
||
@@ 4 2 -108.819202095392740
|
||
@@ 4 3 -108.803471579597158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0187 %
|
||
|
||
Double Excitation Contribution : 99.9813 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009672 |
|
||
| 3 2 | 5 1 | 11 | | -0.009670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491292 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491261 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491286 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.002735
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1146 %
|
||
|
||
Double Excitation Contribution : 99.8854 %
|
||
|
||
||T1||/||T2|| : 0.0339
|
||
|
||
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 | 14 | | 0.019598 |
|
||
| 2 3 | 2 1 | 15 | | -0.009397 |
|
||
| 3 2 | 1 1 | 7 | | 0.019598 |
|
||
| 3 2 | 2 1 | 8 | | -0.009397 |
|
||
| 4 1 | 1 2 | 4 | | 0.008319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.276739 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.275544 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602892 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.275543 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.006770
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9757 %
|
||
|
||
Double Excitation Contribution : 98.0243 %
|
||
|
||
||T1||/||T2|| : 0.1420
|
||
|
||
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 | 14 | | 0.090712 |
|
||
| 2 3 | 2 1 | 15 | | -0.037272 |
|
||
| 3 2 | 1 1 | 7 | | 0.090712 |
|
||
| 3 2 | 2 1 | 8 | | -0.037272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293911 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.621059 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.621060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.028112
|
||
|
||
Printed all double excitations greater than 0.198014
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344730 9.380573
|
||
2 0.406246 11.054511
|
||
3 0.420847 11.451829
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.420847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344628 9.377805
|
||
2 0.406106 11.050698
|
||
3 0.420739 11.448898
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.420739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344631 9.377889
|
||
2 0.406110 11.050813
|
||
3 0.420743 11.448986
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.799988497999976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009686 |
|
||
| 3 2 | 5 1 | 11 | | -0.009686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491262 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491235 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491260 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.002740
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1100 %
|
||
|
||
Double Excitation Contribution : 99.8900 %
|
||
|
||
||T1||/||T2|| : 0.0332
|
||
|
||
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 | 14 | | 0.019328 |
|
||
| 2 3 | 2 1 | 15 | | -0.009068 |
|
||
| 3 2 | 1 1 | 7 | | 0.019328 |
|
||
| 3 2 | 2 1 | 8 | | -0.009068 |
|
||
| 4 1 | 1 2 | 4 | | 0.007802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.257767 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.286212 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602320 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.286212 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.006634
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1139 %
|
||
|
||
Double Excitation Contribution : 97.8861 %
|
||
|
||
||T1||/||T2|| : 0.1470
|
||
|
||
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 | 14 | | 0.094056 |
|
||
| 2 3 | 2 1 | 15 | | -0.038129 |
|
||
| 3 2 | 1 1 | 7 | | 0.094056 |
|
||
| 3 2 | 2 1 | 8 | | -0.038129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.289508 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.617288 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.617289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9309
|
||
|
||
Printed all single excitations greater than 0.029079
|
||
|
||
Printed all double excitations greater than 0.197875
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345043 9.389098
|
||
2 0.406677 11.066252
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345027 9.388664
|
||
2 0.406655 11.065658
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.814075552737165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009683 |
|
||
| 3 2 | 5 1 | 11 | | -0.009683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491258 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491233 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491256 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.002739
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1109 %
|
||
|
||
Double Excitation Contribution : 99.8891 %
|
||
|
||
||T1||/||T2|| : 0.0333
|
||
|
||
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 | 14 | | 0.019442 |
|
||
| 2 3 | 2 1 | 15 | | -0.009079 |
|
||
| 3 2 | 1 1 | 7 | | 0.019442 |
|
||
| 3 2 | 2 1 | 8 | | -0.009079 |
|
||
| 4 1 | 1 2 | 4 | | 0.007762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.256098 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.286610 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602489 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.286610 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.006660
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346719 9.434692
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346673 9.433449
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.874058129187233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009692 |
|
||
| 3 2 | 5 1 | 11 | | -0.009692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491241 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491221 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491239 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.002741
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2738089025 7.4507192467
|
||
2 0.3259985608 8.8708720908
|
||
3 0.4238227264 11.5328030452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.946922111262140
|
||
@@ 4 2 -108.894732452951132
|
||
@@ 4 3 -108.796908287377065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0642 % / 99.7137 %
|
||
|
||
||T1||/||T2|| : 0.0472
|
||
|
||
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 | 14 | | -0.030415 |
|
||
| 2 3 | 5 1 | 18 | | -0.009520 |
|
||
| 3 2 | 1 1 | 7 | | -0.030415 |
|
||
| 3 2 | 5 1 | 11 | | -0.009520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487276 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488379 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487276 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.009426
|
||
|
||
|
||
Printed all double excitations greater than 0.199778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 99.1571 %
|
||
|
||
||T1||/||T2|| : 0.0810
|
||
|
||
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 | 14 | | -0.054291 |
|
||
| 3 2 | 1 1 | 7 | | 0.054291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.469989 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.497117 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469989 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.497117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.016143
|
||
|
||
|
||
Printed all double excitations greater than 0.199347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5386 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1305 % / 93.3309 %
|
||
|
||
||T1||/||T2|| : 0.1614
|
||
|
||
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 | 14 | | 0.100968 |
|
||
| 2 3 | 2 1 | 15 | | -0.046924 |
|
||
| 3 2 | 1 1 | 7 | | -0.100968 |
|
||
| 3 2 | 2 1 | 8 | | 0.046924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.700687 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.352578 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.246200 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.352578 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.246200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.031866
|
||
|
||
|
||
Printed all double excitations greater than 0.197445
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.423823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276490 7.523673
|
||
2 0.329148 8.956572
|
||
3 0.427546 11.634126
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276375 7.520554
|
||
2 0.329015 8.952946
|
||
3 0.427391 11.629905
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276380 7.520684
|
||
2 0.329020 8.953096
|
||
3 0.427397 11.630073
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.793333674996319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0642 % / 99.7134 %
|
||
|
||
||T1||/||T2|| : 0.0472
|
||
|
||
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 | 14 | | -0.030431 |
|
||
| 2 3 | 5 1 | 18 | | -0.009524 |
|
||
| 3 2 | 1 1 | 7 | | -0.030431 |
|
||
| 3 2 | 5 1 | 11 | | -0.009524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487351 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488269 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487351 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.009432
|
||
|
||
|
||
Printed all double excitations greater than 0.199777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1881 % / 99.1524 %
|
||
|
||
||T1||/||T2|| : 0.0815
|
||
|
||
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 | 14 | | -0.054611 |
|
||
| 3 2 | 1 1 | 7 | | 0.054611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.471558 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.496133 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.471558 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.496133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.016242
|
||
|
||
|
||
Printed all double excitations greater than 0.199339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7815 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2974 % / 92.9211 %
|
||
|
||
||T1||/||T2|| : 0.1691
|
||
|
||
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 | 14 | | 0.106046 |
|
||
| 2 3 | 2 1 | 15 | | -0.048442 |
|
||
| 3 2 | 1 1 | 7 | | -0.106046 |
|
||
| 3 2 | 2 1 | 8 | | 0.048442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.686336 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.355823 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.256692 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.355823 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.256692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
|
||
Printed all single excitations greater than 0.033356
|
||
|
||
|
||
Printed all double excitations greater than 0.197199
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.329020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279295 7.599994
|
||
2 0.332407 9.045255
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279197 7.597341
|
||
2 0.332295 9.042201
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279200 7.597429
|
||
2 0.332298 9.042301
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.888432559272928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0641 % / 99.7127 %
|
||
|
||
||T1||/||T2|| : 0.0473
|
||
|
||
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 | 14 | | -0.030484 |
|
||
| 2 3 | 5 1 | 18 | | -0.009534 |
|
||
| 3 2 | 1 1 | 7 | | -0.030484 |
|
||
| 3 2 | 5 1 | 11 | | -0.009534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487495 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488081 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487495 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.009448
|
||
|
||
|
||
Printed all double excitations greater than 0.199777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1848 % / 99.1460 %
|
||
|
||
||T1||/||T2|| : 0.0821
|
||
|
||
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 | 14 | | -0.054999 |
|
||
| 3 2 | 1 1 | 7 | | 0.054999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.473227 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.495029 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.473227 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.495029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.016361
|
||
|
||
|
||
Printed all double excitations greater than 0.199330
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280699 7.638210
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280657 7.637075
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.940073660256118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0642 % / 99.7123 %
|
||
|
||
||T1||/||T2|| : 0.0473
|
||
|
||
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 | 14 | | -0.030508 |
|
||
| 2 3 | 5 1 | 18 | | -0.009546 |
|
||
| 3 2 | 1 1 | 7 | | -0.030508 |
|
||
| 3 2 | 5 1 | 11 | | -0.009546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487555 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488002 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487555 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.009456
|
||
|
||
|
||
Printed all double excitations greater than 0.199776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.597801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1843633776 5.0167827008
|
||
2 0.2674998361 7.2790408160
|
||
3 0.5360660026 14.5870979578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.036367636235539
|
||
@@ 5 2 -108.953231177693354
|
||
@@ 5 3 -108.684665011215856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9797 %
|
||
|
||
Double Excitation Contribution : 4.0203 %
|
||
|
||
||T1||/||T2|| : 4.8861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.689576 |
|
||
| 7 3 | 1 1 | 37 | | 0.689576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.051626 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.066995 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.051626 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.066995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
Printed all double excitations greater than 0.040101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5062 %
|
||
|
||
Double Excitation Contribution : 3.4938 %
|
||
|
||
||T1||/||T2|| : 5.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.352180 |
|
||
| 5 1 | 2 2 | 16 | | 0.200335 |
|
||
| 6 2 | 1 1 | 29 | | 0.626326 |
|
||
| 7 3 | 1 1 | 37 | | 0.626326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.038976 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.038976 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060715 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196475
|
||
|
||
Printed all double excitations greater than 0.037383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0018 %
|
||
|
||
Double Excitation Contribution : 7.9982 %
|
||
|
||
||T1||/||T2|| : 3.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.876086 |
|
||
| 6 2 | 1 1 | 29 | | 0.208966 |
|
||
| 7 3 | 1 1 | 37 | | 0.208966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.072414 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073691 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.087984 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.087984 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073374 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.191835
|
||
|
||
Printed all double excitations greater than 0.056562
|
||
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= 0.536066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186785 5.082669
|
||
2 0.274672 7.474203
|
||
3 0.538622 14.656643
|
||
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= 0.538622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186690 5.080105
|
||
2 0.274394 7.466642
|
||
3 0.538517 14.653803
|
||
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= 0.538517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186694 5.080206
|
||
2 0.274404 7.466923
|
||
3 0.538521 14.653906
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.682209864921148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9609 %
|
||
|
||
Double Excitation Contribution : 4.0391 %
|
||
|
||
||T1||/||T2|| : 4.8742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.689445 |
|
||
| 7 3 | 1 1 | 37 | | 0.689445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.051379 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.066777 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.051379 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.066777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195919
|
||
|
||
Printed all double excitations greater than 0.040195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4606 %
|
||
|
||
Double Excitation Contribution : 3.5394 %
|
||
|
||
||T1||/||T2|| : 5.2205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.364972 |
|
||
| 5 1 | 2 2 | 16 | | 0.203692 |
|
||
| 6 2 | 1 1 | 29 | | 0.621923 |
|
||
| 7 3 | 1 1 | 37 | | 0.621923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.039419 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.039419 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060558 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196429
|
||
|
||
Printed all double excitations greater than 0.037627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0352 %
|
||
|
||
Double Excitation Contribution : 7.9648 %
|
||
|
||
||T1||/||T2|| : 3.3993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.872380 |
|
||
| 6 2 | 1 1 | 29 | | 0.214780 |
|
||
| 7 3 | 1 1 | 37 | | 0.214780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.071895 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073463 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.087814 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.087814 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073321 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.191870
|
||
|
||
Printed all double excitations greater than 0.056444
|
||
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= 0.274404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194953 5.304937
|
||
2 0.296494 8.068024
|
||
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= 0.296494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194366 5.288979
|
||
2 0.295045 8.028586
|
||
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= 0.295045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194404 5.289992
|
||
2 0.295142 8.031232
|
||
|
||
Converged root to diff. -0.000097 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.925588641489327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9018 %
|
||
|
||
Double Excitation Contribution : 4.0982 %
|
||
|
||
||T1||/||T2|| : 4.8374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.689017 |
|
||
| 7 3 | 1 1 | 37 | | 0.689017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042053 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042053 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.050493 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.065991 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050493 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.065991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195859
|
||
|
||
Printed all double excitations greater than 0.040488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3071 %
|
||
|
||
Double Excitation Contribution : 3.6929 %
|
||
|
||
||T1||/||T2|| : 5.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | -0.406114 |
|
||
| 5 1 | 2 2 | 16 | | 0.213870 |
|
||
| 6 2 | 1 1 | 29 | | 0.606662 |
|
||
| 7 3 | 1 1 | 37 | | 0.606662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.040816 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.040816 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059784 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038434
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196949 5.359248
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196891 5.357667
|
||
|
||
Converged root to diff. 0.000058 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.023840358360189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8840 %
|
||
|
||
Double Excitation Contribution : 4.1160 %
|
||
|
||
||T1||/||T2|| : 4.8265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.688880 |
|
||
| 7 3 | 1 1 | 37 | | 0.688880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.043188 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.043188 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.050166 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.065693 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050166 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.065693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195841
|
||
|
||
Printed all double excitations greater than 0.040576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.397771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0818213531 2.2264722745
|
||
2 0.1317039663 3.5838472303
|
||
3 0.3909631183 10.6386476235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.138909660734328
|
||
@@ 5 2 -109.089027047437042
|
||
@@ 5 3 -108.829767895501931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.4874 %
|
||
|
||
||T1||/||T2|| : 12.4218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695407 |
|
||
| 7 3 | 1 1 | 37 | | 0.695407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005464 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005464 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004967 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006811 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005017 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004967 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005584 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006811 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005017 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008879 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003811 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003967 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003626 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004683 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004361 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003669 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003832 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004733 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005008 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010806 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003669 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003626 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003832 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004733 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005008 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004031 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003452 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005338 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008879 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007679 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009577 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004403 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010806 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004683 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004361 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003811 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003967 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004149 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004149 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003256 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007678 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004135 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005401 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005401 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004663 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012381 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004435 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003860 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004178 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012381 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004178 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003806 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004690 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003634 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003424 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003787 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004354 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003666 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005047 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005032 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006515 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004196 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015969 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004370 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003352 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012798 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003290 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004196 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004399 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003256 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007678 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012381 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003787 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004354 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005401 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004663 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004178 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004135 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012381 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004435 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003860 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004178 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004690 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003634 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003806 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003424 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005401 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003290 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012798 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003666 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006515 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005047 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005032 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003290 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004196 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015969 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003352 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012798 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003439 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004196 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004370 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004399 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005338 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007679 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009577 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004403 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004031 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1033 % / 0.5642 %
|
||
|
||
||T1||/||T2|| : 12.1982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.698654 |
|
||
| 7 3 | 1 1 | 37 | | -0.698654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005075 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005075 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004619 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005253 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006875 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004750 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004619 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005253 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006875 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004750 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011044 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011305 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004100 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004513 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003710 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003601 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012976 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005266 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004538 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003835 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004005 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003648 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004364 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005276 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009638 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004681 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004056 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003601 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003648 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004364 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005276 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003835 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004681 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004056 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006128 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011044 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004017 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011305 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004100 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012976 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005266 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009638 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004538 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004005 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004513 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003710 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003727 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003727 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003273 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007237 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003990 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004720 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012400 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004438 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003836 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004220 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004007 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003901 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003710 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003955 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004103 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003875 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004669 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006118 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004049 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004185 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012575 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003433 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005709 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004588 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015941 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004292 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003601 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004199 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003270 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004175 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004002 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003273 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007237 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003955 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004103 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004720 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003990 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012400 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004438 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003836 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004220 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003901 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003710 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004007 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004199 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003270 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006118 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003875 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004669 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004049 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004185 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005709 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004588 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015941 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003601 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012575 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003433 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004292 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004175 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004002 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005738 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006689 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007487 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004840 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005462 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007407 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003585 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005738 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006689 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006128 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007487 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004017 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003585 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004840 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005462 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2272 % / 1.3210 %
|
||
|
||
||T1||/||T2|| : 7.9743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930498 |
|
||
| 5 1 | 2 2 | 16 | | -0.306136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039381 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039381 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.028471 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.028471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198446
|
||
|
||
|
||
Printed all double excitations greater than 0.024886
|
||
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= 0.390963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081874 2.227917
|
||
2 0.131851 3.587846
|
||
3 0.391028 10.640413
|
||
|
||
Converged root to diff. -0.000065 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.829703029913958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.4874 %
|
||
|
||
||T1||/||T2|| : 12.4217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695405 |
|
||
| 7 3 | 1 1 | 37 | | 0.695405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005464 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005464 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004967 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006810 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005017 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004967 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005584 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006810 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005017 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008879 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003813 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003967 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003626 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004683 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004362 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003669 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003832 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004733 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005008 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010806 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003669 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003626 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003832 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004733 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005008 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004031 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003452 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005338 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008879 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007679 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009577 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004403 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010806 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004683 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004362 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003813 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003967 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004149 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004149 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003256 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007678 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004135 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005401 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005401 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004663 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012381 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004435 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003860 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004178 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012381 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004178 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003806 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004690 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003634 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003425 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003787 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003666 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005047 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005032 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006515 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004196 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015970 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004370 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003351 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012798 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003290 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004196 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004399 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003256 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007678 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012381 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003787 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004355 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005401 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004663 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004178 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004135 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012381 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004435 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003860 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004178 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004690 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003634 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003806 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003425 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005401 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003290 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012798 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003666 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006515 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005047 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005032 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003290 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004196 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015970 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003351 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012798 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003439 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004196 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004370 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004399 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005338 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007679 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009577 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004403 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004031 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1033 % / 0.5643 %
|
||
|
||
||T1||/||T2|| : 12.1980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.698649 |
|
||
| 7 3 | 1 1 | 37 | | -0.698649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005075 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005075 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004623 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005257 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006876 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004753 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004623 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005257 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006876 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004753 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011068 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011321 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004109 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004514 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003711 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003601 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012976 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005265 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004534 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003833 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004005 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003647 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004364 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005275 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009629 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004680 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004055 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003601 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003647 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004364 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005275 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003833 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004680 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004055 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006122 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011068 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004016 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011321 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004109 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012976 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005265 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009629 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004534 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004005 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004514 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003711 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003727 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003727 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003274 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007237 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003989 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004719 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012398 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004437 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003836 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004220 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004007 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003900 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003709 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003954 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004102 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003877 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004670 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006120 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004049 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004186 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012572 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003432 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005708 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004581 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015932 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004291 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003599 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004198 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003269 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004177 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004001 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003274 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007237 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003954 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004102 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004719 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003989 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012398 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004437 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003836 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004220 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003900 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003709 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004007 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004198 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003269 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006120 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003877 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004670 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004049 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004186 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005708 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004581 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015932 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003599 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012572 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003432 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004291 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004177 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004001 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005737 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006688 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007481 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004839 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005462 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007407 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003583 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005737 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006688 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006122 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007481 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004016 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003583 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004839 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005462 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2271 % / 1.3206 %
|
||
|
||
||T1||/||T2|| : 7.9758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.930491 |
|
||
| 5 1 | 2 2 | 16 | | -0.306160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039377 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039377 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.028470 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.028470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198446
|
||
|
||
|
||
Printed all double excitations greater than 0.024881
|
||
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= 0.131851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083821 2.280883
|
||
2 0.136593 3.716893
|
||
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= 0.136593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083793 2.280125
|
||
2 0.136522 3.714944
|
||
|
||
Converged root to diff. 0.000072 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.084209328021942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.4831 %
|
||
|
||
||T1||/||T2|| : 12.4699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695194 |
|
||
| 7 3 | 1 1 | 37 | | 0.695194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005515 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005515 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005012 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005602 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006840 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005039 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005012 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005602 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006840 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005039 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008739 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003565 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003864 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003615 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004667 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004364 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003559 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003803 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004694 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004967 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010690 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003559 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003615 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003803 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004694 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004967 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003997 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003437 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005462 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008739 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007763 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009460 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004365 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010690 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004667 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004364 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003565 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003864 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004184 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004184 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003205 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003251 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007672 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004104 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005394 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005394 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004667 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012339 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004422 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003851 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004172 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012339 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004172 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003795 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004656 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003593 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003431 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003768 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004306 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003698 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005042 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005030 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003287 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006525 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004193 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012760 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003437 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015765 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004331 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003227 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012760 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003287 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008272 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004193 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004400 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003205 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003251 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007672 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012339 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003768 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004306 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005394 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004667 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004172 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004104 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012339 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004422 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003851 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004172 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004656 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003593 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003795 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003431 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005394 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003287 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012760 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003698 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006525 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005042 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005030 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003287 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008272 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004193 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015765 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003227 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012760 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003437 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004193 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004331 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004400 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005462 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007763 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009460 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004365 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003997 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.003197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1017 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 12.1795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.698460 |
|
||
| 7 3 | 1 1 | 37 | | -0.698460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005130 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005130 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004713 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005311 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006923 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004791 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004713 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005311 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006923 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004791 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011809 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011817 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004345 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004245 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003588 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003592 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012933 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005239 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004509 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003811 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004008 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003622 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004332 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005240 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009504 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004652 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004036 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003592 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003622 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004332 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005240 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003811 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004652 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004036 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005873 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011809 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003922 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011817 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004345 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012933 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005239 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009504 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004509 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004008 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004245 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003588 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003760 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003760 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003280 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007238 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003973 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004709 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012363 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004432 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003837 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004218 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004004 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003889 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003671 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003954 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004078 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003900 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004690 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003312 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006171 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004044 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004184 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012533 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005724 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004222 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015817 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004271 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003398 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003528 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004181 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004003 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003280 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007238 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003954 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004078 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004709 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003973 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012363 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004432 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003837 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004218 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003889 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003671 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004004 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003528 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006171 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003900 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004690 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003312 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004044 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004184 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005724 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004222 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015817 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003398 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012533 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003439 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004271 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004181 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004003 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005728 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006675 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007420 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004831 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005449 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007389 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003550 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005728 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006675 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005873 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007420 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003922 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003550 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004831 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005449 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003273
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084129 2.289269
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084127 2.289218
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.136603786361803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.4824 %
|
||
|
||
||T1||/||T2|| : 12.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.695161 |
|
||
| 7 3 | 1 1 | 37 | | 0.695161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005524 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005524 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005017 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005607 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006843 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005043 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005017 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005607 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006843 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005043 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008716 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003534 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003849 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003615 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004663 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004364 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003543 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003800 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004686 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004958 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010670 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003543 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003615 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003800 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004686 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004958 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003989 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003434 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005477 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008716 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007776 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009434 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004356 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010670 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004663 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004364 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003534 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003849 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004191 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004191 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003205 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003251 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007670 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004098 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005394 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005394 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004668 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012331 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004420 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003850 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004171 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012331 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004171 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003793 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004649 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003588 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003433 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003764 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004298 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003700 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005041 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005029 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003287 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006526 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004192 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012753 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003437 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015733 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004324 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003209 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012753 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003287 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004192 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004401 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004058 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003205 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003251 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007670 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012331 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003764 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004298 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005394 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004668 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004171 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004098 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012331 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004420 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003850 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004171 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004649 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003588 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003793 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003433 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005394 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003287 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012753 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003700 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006526 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005041 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005029 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003287 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004192 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015733 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003209 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012753 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003437 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004192 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004324 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004401 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004058 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005477 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007776 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009434 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004356 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003989 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.643481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1971661936 5.3651650479
|
||
2 0.4251313846 11.5684134468
|
||
3 0.5736043989 15.6085696829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.023564820161198
|
||
@@ 6 2 -108.795599629157905
|
||
@@ 6 3 -108.647126614888876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7704 %
|
||
|
||
Double Excitation Contribution : 6.2296 %
|
||
|
||
||T1||/||T2|| : 3.8797
|
||
|
||
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 | 9 | | 0.961580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069672 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135015 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.079660 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193670
|
||
|
||
Printed all double excitations greater than 0.049918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7992 %
|
||
|
||
Double Excitation Contribution : 5.2008 %
|
||
|
||
||T1||/||T2|| : 4.2694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.932219 |
|
||
| 5 2 | 2 1 | 18 | | -0.236833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047237 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.104739 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046428 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194730
|
||
|
||
Printed all double excitations greater than 0.045611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0436 %
|
||
|
||
Double Excitation Contribution : 65.9564 %
|
||
|
||
||T1||/||T2|| : 0.7184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | -0.126985 |
|
||
| 6 1 | 1 1 | 1 | | 0.543074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.602700 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.230299 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.424068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.116694
|
||
|
||
Printed all double excitations greater than 0.162427
|
||
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= 0.573604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198705 5.407040
|
||
2 0.427083 11.621523
|
||
3 0.576991 15.700737
|
||
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= 0.576991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198636 5.405169
|
||
2 0.426994 11.619092
|
||
3 0.576838 15.696557
|
||
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= 0.576838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198639 5.405252
|
||
2 0.426998 11.619199
|
||
3 0.576846 15.696769
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.643885338489568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7637 %
|
||
|
||
Double Excitation Contribution : 6.2363 %
|
||
|
||
||T1||/||T2|| : 3.8775
|
||
|
||
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 | 9 | | 0.961489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069391 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135393 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.079936 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193663
|
||
|
||
Printed all double excitations greater than 0.049945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8432 %
|
||
|
||
Double Excitation Contribution : 5.1568 %
|
||
|
||
||T1||/||T2|| : 4.2886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.932159 |
|
||
| 5 2 | 2 1 | 18 | | -0.237728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047037 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.103297 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045968 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194775
|
||
|
||
Printed all double excitations greater than 0.045417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6161 %
|
||
|
||
Double Excitation Contribution : 65.3839 %
|
||
|
||
||T1||/||T2|| : 0.7276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | -0.124985 |
|
||
| 6 1 | 1 1 | 1 | | 0.548146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.599369 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.227446 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.423299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.117671
|
||
|
||
Printed all double excitations greater than 0.161721
|
||
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= 0.426998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201465 5.482150
|
||
2 0.430613 11.717568
|
||
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= 0.430613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201407 5.480551
|
||
2 0.430536 11.715492
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.790194573795517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7622 %
|
||
|
||
Double Excitation Contribution : 6.2378 %
|
||
|
||
||T1||/||T2|| : 3.8770
|
||
|
||
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 | 9 | | 0.961381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068832 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135919 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.080276 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193662
|
||
|
||
Printed all double excitations greater than 0.049951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9257 %
|
||
|
||
Double Excitation Contribution : 5.0743 %
|
||
|
||
||T1||/||T2|| : 4.3252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.932046 |
|
||
| 5 2 | 2 1 | 18 | | -0.239421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046641 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100590 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045089 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045052
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204838 5.573933
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204792 5.572668
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.015939233296535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7803 %
|
||
|
||
Double Excitation Contribution : 6.2197 %
|
||
|
||
||T1||/||T2|| : 3.8830
|
||
|
||
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 | 9 | | 0.961349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068089 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.136194 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.080421 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193680
|
||
|
||
Printed all double excitations greater than 0.049879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.645899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1557953477 4.2394070643
|
||
2 0.3821151467 10.3978820685
|
||
3 0.5556262858 15.1193603390
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.064935666090548
|
||
@@ 6 2 -108.838615867114527
|
||
@@ 6 3 -108.665104728026108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2360 % / 1.1388 %
|
||
|
||
||T1||/||T2|| : 8.4699
|
||
|
||
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 | 9 | | 0.984001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024433 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023741 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.025664 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048783 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024906 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.023684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.9828 %
|
||
|
||
||T1||/||T2|| : 9.4178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.941292 |
|
||
| 5 2 | 2 1 | 18 | | -0.270226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022228 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037836 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021954 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9116 %
|
||
|
||
Double Excitation Contribution (+/-): 13.0836 % / 71.0048 %
|
||
|
||
||T1||/||T2|| : 0.4350
|
||
|
||
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 | 34 | | -0.125661 |
|
||
| 6 1 | 1 1 | 1 | | 0.360316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.556058 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.342558 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.079779
|
||
|
||
|
||
Printed all double excitations greater than 0.183399
|
||
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= 0.555626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157684 4.290791
|
||
2 0.384268 10.456457
|
||
3 0.560603 15.254784
|
||
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= 0.560603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157593 4.288328
|
||
2 0.384158 10.453482
|
||
3 0.560348 15.247841
|
||
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= 0.560348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157598 4.288454
|
||
2 0.384164 10.453627
|
||
3 0.560361 15.248186
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.660370461496470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2344 % / 1.1400 %
|
||
|
||
||T1||/||T2|| : 8.4712
|
||
|
||
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 | 9 | | 0.983896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024406 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023562 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026164 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048887 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
|
||
Printed all double excitations greater than 0.023447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 9.4608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.940886 |
|
||
| 5 2 | 2 1 | 18 | | -0.271397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022067 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037228 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021711 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2711 %
|
||
|
||
Double Excitation Contribution (+/-): 12.6031 % / 70.1259 %
|
||
|
||
||T1||/||T2|| : 0.4569
|
||
|
||
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 | 34 | | -0.126621 |
|
||
| 6 1 | 1 1 | 1 | | 0.378571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.547458 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.336144 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.581736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.083117
|
||
|
||
|
||
Printed all double excitations greater than 0.181911
|
||
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= 0.384164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160635 4.371092
|
||
2 0.387692 10.549645
|
||
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= 0.387692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160585 4.369746
|
||
2 0.387634 10.548053
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.833097202234484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.1404 %
|
||
|
||
||T1||/||T2|| : 8.4793
|
||
|
||
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 | 9 | | 0.983737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024347 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026923 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048994 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.9567 %
|
||
|
||
||T1||/||T2|| : 9.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.940192 |
|
||
| 5 2 | 2 1 | 18 | | -0.273367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021786 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.036221 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021286 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020859
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163635 4.452729
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163602 4.451849
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.057128550741496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2278 % / 1.1373 %
|
||
|
||
||T1||/||T2|| : 8.5004
|
||
|
||
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 | 9 | | 0.983595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024273 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027560 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048958 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.643481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1971661936 5.3651650479
|
||
2 0.4251313846 11.5684134468
|
||
3 0.5736043989 15.6085696829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.023564820161198
|
||
@@ 7 2 -108.795599629157891
|
||
@@ 7 3 -108.647126614888876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7704 %
|
||
|
||
Double Excitation Contribution : 6.2296 %
|
||
|
||
||T1||/||T2|| : 3.8797
|
||
|
||
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 | 9 | | 0.961580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069672 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.079660 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135015 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193670
|
||
|
||
Printed all double excitations greater than 0.049918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7992 %
|
||
|
||
Double Excitation Contribution : 5.2008 %
|
||
|
||
||T1||/||T2|| : 4.2694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.932219 |
|
||
| 5 3 | 2 1 | 21 | | -0.236833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047237 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.104739 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046428 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194730
|
||
|
||
Printed all double excitations greater than 0.045611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0436 %
|
||
|
||
Double Excitation Contribution : 65.9564 %
|
||
|
||
||T1||/||T2|| : 0.7184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | -0.126985 |
|
||
| 7 1 | 1 1 | 1 | | 0.543074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.230299 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.602700 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.424068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.116694
|
||
|
||
Printed all double excitations greater than 0.162427
|
||
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= 0.573604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198705 5.407040
|
||
2 0.427083 11.621523
|
||
3 0.576991 15.700737
|
||
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= 0.576991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198636 5.405169
|
||
2 0.426994 11.619092
|
||
3 0.576838 15.696557
|
||
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= 0.576838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198639 5.405252
|
||
2 0.426998 11.619199
|
||
3 0.576846 15.696769
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.643885338489582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7637 %
|
||
|
||
Double Excitation Contribution : 6.2363 %
|
||
|
||
||T1||/||T2|| : 3.8775
|
||
|
||
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 | 9 | | 0.961489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069391 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.079936 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135393 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193663
|
||
|
||
Printed all double excitations greater than 0.049945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8432 %
|
||
|
||
Double Excitation Contribution : 5.1568 %
|
||
|
||
||T1||/||T2|| : 4.2886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.932159 |
|
||
| 5 3 | 2 1 | 21 | | -0.237728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047037 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.103297 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045968 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194775
|
||
|
||
Printed all double excitations greater than 0.045417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6161 %
|
||
|
||
Double Excitation Contribution : 65.3839 %
|
||
|
||
||T1||/||T2|| : 0.7276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | -0.124985 |
|
||
| 7 1 | 1 1 | 1 | | 0.548146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.227446 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.599369 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.423299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.117671
|
||
|
||
Printed all double excitations greater than 0.161721
|
||
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= 0.426998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201465 5.482150
|
||
2 0.430613 11.717568
|
||
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= 0.430613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201407 5.480551
|
||
2 0.430536 11.715492
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.790194573795517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7622 %
|
||
|
||
Double Excitation Contribution : 6.2378 %
|
||
|
||
||T1||/||T2|| : 3.8770
|
||
|
||
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 | 9 | | 0.961381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068832 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.080276 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135919 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193662
|
||
|
||
Printed all double excitations greater than 0.049951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9257 %
|
||
|
||
Double Excitation Contribution : 5.0743 %
|
||
|
||
||T1||/||T2|| : 4.3252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.932046 |
|
||
| 5 3 | 2 1 | 21 | | -0.239421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046641 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100590 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045089 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045052
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204838 5.573933
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204792 5.572668
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.015939233296550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7803 %
|
||
|
||
Double Excitation Contribution : 6.2197 %
|
||
|
||
||T1||/||T2|| : 3.8830
|
||
|
||
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 | 9 | | 0.961349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068089 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.080421 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.136194 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193680
|
||
|
||
Printed all double excitations greater than 0.049879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.645899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1557953477 4.2394070643
|
||
2 0.3821151467 10.3978820685
|
||
3 0.5556262858 15.1193603390
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.064935666090548
|
||
@@ 7 2 -108.838615867114513
|
||
@@ 7 3 -108.665104728026108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2360 % / 1.1388 %
|
||
|
||
||T1||/||T2|| : 8.4699
|
||
|
||
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 | 9 | | 0.984001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024433 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023741 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048783 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024906 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.025664 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.023684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.9828 %
|
||
|
||
||T1||/||T2|| : 9.4178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.941292 |
|
||
| 5 3 | 2 1 | 21 | | -0.270226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022228 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037836 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021954 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.027097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9116 %
|
||
|
||
Double Excitation Contribution (+/-): 13.0836 % / 71.0048 %
|
||
|
||
||T1||/||T2|| : 0.4350
|
||
|
||
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 | 34 | | -0.125661 |
|
||
| 7 1 | 1 1 | 1 | | 0.360316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.342558 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.556058 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.079779
|
||
|
||
|
||
Printed all double excitations greater than 0.183399
|
||
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= 0.555626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157684 4.290791
|
||
2 0.384268 10.456457
|
||
3 0.560603 15.254784
|
||
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= 0.560603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157593 4.288328
|
||
2 0.384158 10.453482
|
||
3 0.560348 15.247841
|
||
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= 0.560348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157598 4.288454
|
||
2 0.384164 10.453627
|
||
3 0.560361 15.248186
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.660370461496484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2344 % / 1.1400 %
|
||
|
||
||T1||/||T2|| : 8.4712
|
||
|
||
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 | 9 | | 0.983896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024406 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023562 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048887 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024978 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
|
||
Printed all double excitations greater than 0.023447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 9.4608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.940886 |
|
||
| 5 3 | 2 1 | 21 | | -0.271397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022067 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037228 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021711 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.026903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2711 %
|
||
|
||
Double Excitation Contribution (+/-): 12.6031 % / 70.1259 %
|
||
|
||
||T1||/||T2|| : 0.4569
|
||
|
||
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 | 34 | | -0.126621 |
|
||
| 7 1 | 1 1 | 1 | | 0.378571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.336144 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.547458 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.581736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.083117
|
||
|
||
|
||
Printed all double excitations greater than 0.181911
|
||
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= 0.384164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160635 4.371092
|
||
2 0.387692 10.549645
|
||
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= 0.387692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160585 4.369746
|
||
2 0.387634 10.548053
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.833097202234484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.1404 %
|
||
|
||
||T1||/||T2|| : 8.4793
|
||
|
||
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 | 9 | | 0.983737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024347 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048994 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025057 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.9567 %
|
||
|
||
||T1||/||T2|| : 9.5359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.940192 |
|
||
| 5 3 | 2 1 | 21 | | -0.273367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021786 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.036221 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021286 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.026472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020859
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163635 4.452729
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163602 4.451849
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.057128550741496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2278 % / 1.1373 %
|
||
|
||
||T1||/||T2|| : 8.5004
|
||
|
||
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 | 9 | | 0.983595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024273 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048958 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025081 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.834230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1513856374 4.1194127421
|
||
2 0.1722387680 4.6868552909
|
||
3 0.7775128401 21.1572006215
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.069345376425616
|
||
@@ 8 2 -109.048492245822700
|
||
@@ 8 3 -108.443218173636609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5911 %
|
||
|
||
Double Excitation Contribution : 2.4089 %
|
||
|
||
||T1||/||T2|| : 6.3650
|
||
|
||
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 | 15 | | -0.694870 |
|
||
| 7 2 | 1 1 | 7 | | 0.694870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008794 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008794 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.006215 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008832 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.006215 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008832 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011668 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008320 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011668 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008320 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013009 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021594 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010802 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009367 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018692 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016856 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006380 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009367 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014585 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014313 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013137 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013137 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014313 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013009 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018692 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016856 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006380 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009367 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021594 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010802 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009367 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014585 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006518 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006518 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006509 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014184 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023977 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009730 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008241 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008192 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023977 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008192 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006727 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007230 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007766 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006328 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009730 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011082 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011082 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006810 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006467 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025146 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.006467 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008341 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006810 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025146 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008341 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008151 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008275 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006509 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014184 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009730 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009730 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008241 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023977 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008192 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023977 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008192 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007230 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007766 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006727 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006328 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006810 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.006467 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006810 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011082 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006467 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011082 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025146 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025146 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008341 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008341 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008151 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008275 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013009 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012954 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009367 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007061 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017645 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006901 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009367 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006432 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018821 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006301 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013615 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008214 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014585 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007213 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010482 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008968 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006234 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007833 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013009 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006901 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009367 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007061 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012954 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009367 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013615 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008214 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014585 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007213 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010482 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008968 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007833 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018821 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006301 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017645 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006432 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
Printed all double excitations greater than 0.006208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0829 %
|
||
|
||
Double Excitation Contribution : 3.9171 %
|
||
|
||
||T1||/||T2|| : 4.9527
|
||
|
||
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 | 15 | | 0.690259 |
|
||
| 7 2 | 1 1 | 7 | | 0.690259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.052750 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067935 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.052750 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196044
|
||
|
||
Printed all double excitations greater than 0.039583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2818 %
|
||
|
||
Double Excitation Contribution : 98.7182 %
|
||
|
||
||T1||/||T2|| : 0.1139
|
||
|
||
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 | 15 | | 0.041800 |
|
||
| 6 3 | 2 1 | 16 | | -0.042249 |
|
||
| 7 2 | 1 1 | 7 | | 0.041800 |
|
||
| 7 2 | 2 1 | 8 | | -0.042250 |
|
||
| 8 1 | 1 2 | 4 | | 0.071818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.669742 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.669734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.022643
|
||
|
||
Printed all double excitations greater than 0.198714
|
||
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= 0.777513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155022 4.218375
|
||
2 0.175670 4.780228
|
||
3 0.783992 21.333498
|
||
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= 0.783992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154630 4.207697
|
||
2 0.175299 4.770136
|
||
3 0.783286 21.314284
|
||
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= 0.783286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154671 4.208809
|
||
2 0.175338 4.771193
|
||
3 0.783363 21.316386
|
||
|
||
Converged root to diff. -0.000077 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.437368219390862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5628 %
|
||
|
||
Double Excitation Contribution : 2.4372 %
|
||
|
||
||T1||/||T2|| : 6.3270
|
||
|
||
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 | 15 | | -0.694689 |
|
||
| 7 2 | 1 1 | 7 | | 0.694689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008832 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008832 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.006341 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008917 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.006341 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008917 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011724 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008364 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011724 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008364 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013016 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022409 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011345 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009338 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019351 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017338 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006588 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009338 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014590 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014393 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013186 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013186 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014393 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013016 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019351 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017338 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006588 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009338 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022409 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011345 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009338 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014590 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006544 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006544 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006516 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014198 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023988 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009746 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008249 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008196 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023988 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008196 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006724 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007232 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007732 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006342 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009746 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011134 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011134 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006816 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006465 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025156 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.006465 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008346 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006816 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025156 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008346 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008160 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008284 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006516 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014198 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009746 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009746 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008249 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023988 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008196 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023988 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008196 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007232 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007732 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006724 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006342 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006816 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.006465 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006816 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011134 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006465 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011134 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025156 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025156 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008346 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008346 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008160 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008284 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013016 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.013446 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009338 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007058 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007452 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009338 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006421 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018862 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006290 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013263 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008073 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014590 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007197 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010463 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008966 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007841 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013016 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007452 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009338 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007058 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.013446 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009338 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013263 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008073 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014590 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007197 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010463 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008966 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007841 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018862 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006290 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197548
|
||
|
||
Printed all double excitations greater than 0.006245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0564 %
|
||
|
||
Double Excitation Contribution : 3.9436 %
|
||
|
||
||T1||/||T2|| : 4.9353
|
||
|
||
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 | 15 | | 0.690087 |
|
||
| 7 2 | 1 1 | 7 | | 0.690087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.052489 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067724 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.052489 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196017
|
||
|
||
Printed all double excitations greater than 0.039717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5053 %
|
||
|
||
Double Excitation Contribution : 98.4947 %
|
||
|
||
||T1||/||T2|| : 0.1236
|
||
|
||
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 | 15 | | 0.039104 |
|
||
| 6 3 | 2 1 | 16 | | -0.055602 |
|
||
| 7 2 | 1 1 | 7 | | 0.039104 |
|
||
| 7 2 | 2 1 | 8 | | -0.055604 |
|
||
| 8 1 | 1 2 | 4 | | 0.072151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.666123 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.666111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.024538
|
||
|
||
Printed all double excitations greater than 0.198489
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177454 4.828768
|
||
2 0.197398 5.371474
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.197398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176927 4.814423
|
||
2 0.196877 5.357301
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176939 4.814750
|
||
2 0.196889 5.357625
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.023841894863395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3585 %
|
||
|
||
Double Excitation Contribution : 2.6415 %
|
||
|
||
||T1||/||T2|| : 6.0710
|
||
|
||
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 | 15 | | -0.693356 |
|
||
| 7 2 | 1 1 | 7 | | 0.693356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009155 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009155 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007227 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009496 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007227 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009496 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012141 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008695 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012141 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008695 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013018 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027503 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014692 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006598 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009174 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023422 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020297 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007894 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009174 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014575 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014858 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013433 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013433 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014858 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013018 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023422 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020297 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007894 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009174 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027503 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014692 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006598 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009174 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014575 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006764 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006764 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006556 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014265 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023996 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009818 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008296 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008210 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023996 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008210 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006666 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007194 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007463 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009818 |
|
||
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006570 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011431 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011431 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006846 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025157 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008370 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006846 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025157 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008370 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008208 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008338 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006556 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014265 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009818 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009818 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008296 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023996 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008210 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023996 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008210 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007194 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007463 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006666 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006570 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006846 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006846 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011431 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011431 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025157 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025157 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008370 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008370 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008208 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008338 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013018 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007400 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016543 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009174 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007028 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017571 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011481 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010938 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009174 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018996 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010731 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007014 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014575 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007075 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010283 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008919 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007891 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013018 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011481 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010938 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009174 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007028 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007400 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016543 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009174 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010731 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007014 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014575 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007075 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010283 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008919 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007891 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018996 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197341
|
||
|
||
Printed all double excitations greater than 0.006501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8841 %
|
||
|
||
Double Excitation Contribution : 4.1159 %
|
||
|
||
||T1||/||T2|| : 4.8266
|
||
|
||
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 | 15 | | 0.688882 |
|
||
| 7 2 | 1 1 | 7 | | 0.688882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050178 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065704 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050178 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195841
|
||
|
||
Printed all double excitations greater than 0.040575
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177416 4.827739
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177405 4.827445
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.043325654168910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3543 %
|
||
|
||
Double Excitation Contribution : 2.6457 %
|
||
|
||
||T1||/||T2|| : 6.0661
|
||
|
||
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 | 15 | | -0.693328 |
|
||
| 7 2 | 1 1 | 7 | | 0.693328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009162 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009162 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007246 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009509 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007246 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009509 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012150 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008701 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012150 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008701 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013016 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027596 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014759 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006627 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009171 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023497 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020356 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007920 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009171 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014574 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014862 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013434 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013434 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014862 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013016 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023497 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020356 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007920 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009171 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027596 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014759 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006627 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009171 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014574 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006770 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006770 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006557 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014266 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023995 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009819 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008297 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008210 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023995 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008210 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006663 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007192 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007459 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009819 |
|
||
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006578 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011435 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011435 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006847 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025155 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008370 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006847 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025155 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008370 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008210 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008337 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006557 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014266 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009819 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009819 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008297 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023995 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008210 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023995 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008210 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007192 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007459 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006663 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006578 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006847 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006847 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011435 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011435 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025155 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025155 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008370 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008370 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008210 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008337 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013016 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007493 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016607 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009171 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007027 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017564 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011592 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011011 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009171 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018992 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010681 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006991 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014574 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007073 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010279 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008917 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007892 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013016 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011592 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011011 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009171 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007027 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007493 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016607 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009171 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010681 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006991 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014574 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007073 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010279 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008917 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007892 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018992 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197337
|
||
|
||
Printed all double excitations greater than 0.006506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.741671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1217929328 3.3141542889
|
||
2 0.1511586224 4.1132353500
|
||
3 0.6272162282 17.0674217696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.098938080970782
|
||
@@ 8 2 -109.069572391413743
|
||
@@ 8 3 -108.593514785536385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.5543 %
|
||
|
||
||T1||/||T2|| : 12.2596
|
||
|
||
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 | 15 | | 0.699029 |
|
||
| 7 2 | 1 1 | 7 | | 0.699029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004971 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004971 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004419 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005126 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004419 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005126 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006774 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004670 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006774 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004670 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005901 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005033 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013282 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007397 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003859 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007335 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007335 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003859 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006626 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013282 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007397 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005901 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005033 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003666 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003666 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003260 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007223 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012441 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003937 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004129 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004055 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004220 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004011 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004441 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003829 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004006 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003262 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003912 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003778 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004725 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003826 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004623 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005993 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005656 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005335 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016087 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004311 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003997 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003508 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012623 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004197 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003282 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003307 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005476 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003417 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004054 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004185 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004164 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003992 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003260 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007223 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004011 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004725 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004055 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004441 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003829 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012441 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004220 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003912 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003778 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004006 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003262 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003937 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004129 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005993 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003826 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004623 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003508 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003282 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003307 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005656 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004054 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005335 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016087 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003997 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004197 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005476 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003417 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012623 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004185 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004311 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004164 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003992 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005746 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006700 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004145 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004109 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003612 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005509 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003636 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003719 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009306 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005086 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003952 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007427 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003690 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004417 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005332 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004571 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.003997 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005746 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006700 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006626 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003636 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003719 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003612 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004145 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004109 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005086 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003952 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007427 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003690 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004417 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005332 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004571 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.003997 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009306 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 1.0349 %
|
||
|
||
||T1||/||T2|| : 9.2278
|
||
|
||
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 | 15 | | 0.698769 |
|
||
| 7 2 | 1 1 | 7 | | -0.698769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027483 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034460 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027483 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.021547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6561 % / 97.5180 %
|
||
|
||
||T1||/||T2|| : 0.1364
|
||
|
||
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 | 23 | | 0.045852 |
|
||
| 8 1 | 1 2 | 4 | | -0.120297 |
|
||
| 8 1 | 3 2 | 6 | | -0.027376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683213 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.027025
|
||
|
||
|
||
Printed all double excitations greater than 0.198166
|
||
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= 0.627216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125751 3.421851
|
||
2 0.155465 4.230408
|
||
3 0.632752 17.218060
|
||
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= 0.632752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125584 3.417310
|
||
2 0.155278 4.225332
|
||
3 0.632495 17.211063
|
||
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= 0.632495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125592 3.417522
|
||
2 0.155286 4.225560
|
||
3 0.632506 17.211377
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.588224518914515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.5584 %
|
||
|
||
||T1||/||T2|| : 12.2334
|
||
|
||
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 | 15 | | 0.698882 |
|
||
| 7 2 | 1 1 | 7 | | 0.698882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005007 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005007 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004501 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005180 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004501 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005180 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006813 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004703 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006813 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004703 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006250 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005288 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013556 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007613 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003324 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003889 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007339 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003889 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006435 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013556 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004129 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007613 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003324 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006250 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005288 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003688 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003688 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003266 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007230 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012426 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003944 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004120 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004057 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004221 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004004 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004440 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003832 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004007 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003909 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003752 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004723 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003847 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004641 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006045 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005678 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005047 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016027 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004304 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003846 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003513 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012606 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004198 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003278 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003308 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005472 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003423 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004052 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004186 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004172 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003995 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003266 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007230 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004004 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004723 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004057 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004440 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003832 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012426 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004221 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003909 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003752 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004007 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003944 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004120 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006045 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003847 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004641 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003513 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003278 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003308 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005678 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004052 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005047 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016027 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003846 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004198 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005472 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003423 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012606 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004186 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004304 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004172 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003995 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005744 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006697 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003744 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004365 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003608 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005500 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004031 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003972 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004852 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009283 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004876 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003864 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007421 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003674 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004400 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005313 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004555 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004001 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005744 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006697 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006435 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004031 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004129 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003972 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004852 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003608 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003744 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004365 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004876 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003864 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007421 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003674 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004400 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005313 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004555 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004001 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009283 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1246 % / 1.0327 %
|
||
|
||
||T1||/||T2|| : 9.2416
|
||
|
||
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 | 15 | | 0.698659 |
|
||
| 7 2 | 1 1 | 7 | | -0.698659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027056 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034181 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027056 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6525 % / 97.4794 %
|
||
|
||
||T1||/||T2|| : 0.1380
|
||
|
||
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 | 23 | | 0.046749 |
|
||
| 8 1 | 1 2 | 4 | | -0.121564 |
|
||
| 8 1 | 3 2 | 6 | | -0.027474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682890 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.027336
|
||
|
||
|
||
Printed all double excitations greater than 0.198123
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136221 3.706775
|
||
2 0.167161 4.548682
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136035 3.701713
|
||
2 0.166946 4.542827
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136039 3.701805
|
||
2 0.166950 4.542929
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.053781451429103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.5675 %
|
||
|
||
||T1||/||T2|| : 12.1817
|
||
|
||
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 | 15 | | 0.698481 |
|
||
| 7 2 | 1 1 | 7 | | 0.698481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005124 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005124 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004703 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005303 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004703 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005303 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006917 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004785 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006917 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004785 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007070 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005877 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014177 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008098 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003534 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003950 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007323 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007323 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003950 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005899 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014177 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003932 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008098 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003534 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007070 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005877 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003756 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003756 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003279 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007238 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012367 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003955 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004081 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004060 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004218 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003975 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004433 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003837 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004005 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003891 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003675 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004710 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003897 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004687 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006165 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005724 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004261 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015832 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004274 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003420 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003527 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012538 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005451 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003438 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004044 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004184 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004180 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004003 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003279 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007238 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003975 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004710 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004060 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004433 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003837 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012367 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004218 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003891 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003675 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004005 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003955 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004081 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006165 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003897 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004687 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003527 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005724 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004044 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004261 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015832 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003420 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005451 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003438 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012538 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004184 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004274 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004180 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004003 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005729 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006677 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004971 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003593 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005437 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004980 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004568 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009172 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004272 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003602 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007392 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003624 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004336 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005244 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004513 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004007 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005729 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006677 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005899 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004980 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003932 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004568 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003593 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004971 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004272 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003602 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007392 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003624 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004336 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005244 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004513 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004007 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009172 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 1.0210 %
|
||
|
||
||T1||/||T2|| : 9.3039
|
||
|
||
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 | 15 | | 0.698354 |
|
||
| 7 2 | 1 1 | 7 | | -0.698354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025723 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.033231 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025723 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.033231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021373
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136524 3.715008
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136517 3.714808
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.084214329836087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1018 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 12.1789
|
||
|
||
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 | 15 | | 0.698465 |
|
||
| 7 2 | 1 1 | 7 | | 0.698465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005130 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005130 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004712 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005313 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004712 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005313 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006923 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004792 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006923 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004792 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007101 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005908 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014199 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008123 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003544 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003950 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007319 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007319 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003950 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005879 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014199 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003928 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008123 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003544 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007101 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005908 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003760 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003760 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003280 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007239 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012366 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003954 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004079 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004061 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004218 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003973 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004433 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003837 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004004 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003889 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003673 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004711 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003900 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004693 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006173 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005722 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004231 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015822 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004271 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003406 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003528 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012536 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005450 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003439 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004044 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004184 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004181 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004003 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003280 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007239 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003973 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004711 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004061 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004433 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003837 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012366 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004218 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003889 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003673 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004004 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003954 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004079 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006173 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003900 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004693 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003528 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005722 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004044 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004231 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015822 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003406 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005450 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003439 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012536 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004184 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004271 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004181 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004003 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005728 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006676 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004998 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003594 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005429 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005016 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004594 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009161 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004250 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003592 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007390 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003623 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004332 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005240 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004511 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004007 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005728 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006676 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005879 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005016 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003928 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004594 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003594 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004998 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004250 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003592 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007390 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003623 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004332 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005240 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004511 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004007 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009161 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003273
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7184201250
|
||
Total MP2 energy: -109.2457002728
|
||
Total CC2 energy: -109.2770530383
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6311061 | 17.17327 | 138511.786 | 92.50 |
|
||
| ^1Ag | 2 | 0.6794415 | 18.48854 | 149120.178 | 87.31 |
|
||
| ^1Ag | 3 | 0.7516614 | 20.45375 | 164970.602 | 87.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6004102 | 16.33799 | 131774.799 | 97.18 |
|
||
| ^3Ag | 2 | 0.6362446 | 17.31310 | 139639.540 | 96.63 |
|
||
| ^3Ag | 3 | 0.7357386 | 20.02047 | 161475.962 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4624515 | 12.58395 | 101496.377 | 83.10 |
|
||
| ^1B3u | 2 | 0.6600943 | 17.96208 | 144873.947 | 95.72 |
|
||
| ^1B3u | 3 | 0.7462583 | 20.30672 | 163784.755 | 91.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3898427 | 10.60816 | 85560.592 | 96.41 |
|
||
| ^3B3u | 2 | 0.6362602 | 17.31352 | 139642.975 | 98.72 |
|
||
| ^3B3u | 3 | 0.7344746 | 19.98607 | 161198.530 | 96.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4624515 | 12.58395 | 101496.377 | 83.10 |
|
||
| ^1B2u | 2 | 0.6600943 | 17.96208 | 144873.947 | 95.72 |
|
||
| ^1B2u | 3 | 0.7462583 | 20.30672 | 163784.755 | 91.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3898427 | 10.60816 | 85560.592 | 96.41 |
|
||
| ^3B2u | 2 | 0.6362602 | 17.31352 | 139642.975 | 98.72 |
|
||
| ^3B2u | 3 | 0.7344746 | 19.98607 | 161198.530 | 96.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7516614 | 20.45375 | 164970.607 | 81.26 |
|
||
| ^1B1g | 2 | 0.7590882 | 20.65584 | 166600.605 | 82.82 |
|
||
| ^1B1g | 3 | 1.0028779 | 27.28970 | 220106.252 | 14.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7487095 | 20.37342 | 164322.741 | 95.58 |
|
||
| ^3B1g | 2 | 0.7585023 | 20.63990 | 166472.003 | 94.54 |
|
||
| ^3B1g | 3 | 1.0003229 | 27.22017 | 219545.496 | 36.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2716458 | 7.39186 | 59619.357 | 97.15 |
|
||
| ^1B1u | 2 | 0.3832612 | 10.42907 | 84116.114 | 96.40 |
|
||
| ^1B1u | 3 | 0.5665537 | 15.41671 | 124344.169 | 93.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1572313 | 4.27848 | 34508.284 | 99.37 |
|
||
| ^3B1u | 2 | 0.2025572 | 5.51186 | 44456.158 | 99.33 |
|
||
| ^3B1u | 3 | 0.4276534 | 11.63704 | 93859.077 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2380621 | 6.47800 | 52248.600 | 94.05 |
|
||
| ^1B2g | 2 | 0.5054779 | 13.75475 | 110939.567 | 97.33 |
|
||
| ^1B2g | 3 | 0.7494193 | 20.39274 | 164478.522 | 86.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2017558 | 5.49005 | 44280.278 | 98.38 |
|
||
| ^3B2g | 2 | 0.4580775 | 12.46492 | 100536.399 | 99.28 |
|
||
| ^3B2g | 3 | 0.7297833 | 19.85841 | 160168.918 | 96.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2380621 | 6.47800 | 52248.600 | 94.05 |
|
||
| ^1B3g | 2 | 0.5054779 | 13.75475 | 110939.567 | 97.33 |
|
||
| ^1B3g | 3 | 0.7494193 | 20.39274 | 164478.522 | 86.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2017558 | 5.49005 | 44280.278 | 98.38 |
|
||
| ^3B3g | 2 | 0.4580775 | 12.46492 | 100536.399 | 99.28 |
|
||
| ^3B3g | 3 | 0.7297833 | 19.85841 | 160168.918 | 96.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2437488 | 6.63274 | 53496.685 | 97.64 |
|
||
| ^1Au | 2 | 0.2716459 | 7.39186 | 59619.380 | 97.15 |
|
||
| ^1Au | 3 | 0.8850437 | 24.08326 | 194244.631 | 92.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2025565 | 5.51184 | 44456.011 | 99.33 |
|
||
| ^3Au | 2 | 0.2407704 | 6.55170 | 52842.998 | 99.12 |
|
||
| ^3Au | 3 | 0.8795310 | 23.93326 | 193034.737 | 98.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6459468995
|
||
2 ^1Ag -108.5976115099
|
||
3 ^1Ag -108.5253916609
|
||
1 ^3Ag -108.6766428702
|
||
2 ^3Ag -108.6408084742
|
||
3 ^3Ag -108.5413144124
|
||
1 ^1B3u -108.8146015130
|
||
2 ^1B3u -108.6169587587
|
||
3 ^1B3u -108.5307947782
|
||
1 ^3B3u -108.8872102925
|
||
2 ^3B3u -108.6407928248
|
||
3 ^3B3u -108.5425784866
|
||
1 ^1B2u -108.8146015130
|
||
2 ^1B2u -108.6169587587
|
||
3 ^1B2u -108.5307947782
|
||
1 ^3B2u -108.8872102925
|
||
2 ^3B2u -108.6407928248
|
||
3 ^3B2u -108.5425784866
|
||
1 ^1B1g -108.5253916407
|
||
2 ^1B1g -108.5179648226
|
||
3 ^1B1g -108.2741751539
|
||
1 ^3B1g -108.5283435320
|
||
2 ^3B1g -108.5185507761
|
||
3 ^3B1g -108.2767301474
|
||
1 ^1B1u -109.0054072570
|
||
2 ^1B1u -108.8937918194
|
||
3 ^1B1u -108.7104993116
|
||
1 ^3B1u -109.1198217278
|
||
2 ^3B1u -109.0744958768
|
||
3 ^3B1u -108.8493996126
|
||
1 ^1B2g -109.0389908991
|
||
2 ^1B2g -108.7715751720
|
||
3 ^1B2g -108.5276337429
|
||
1 ^3B2g -109.0752972439
|
||
2 ^3B2g -108.8189754962
|
||
3 ^3B2g -108.5472697423
|
||
1 ^1B3g -109.0389908991
|
||
2 ^1B3g -108.7715751720
|
||
3 ^1B3g -108.5276337429
|
||
1 ^3B3g -109.0752972439
|
||
2 ^3B3g -108.8189754962
|
||
3 ^3B3g -108.5472697423
|
||
1 ^1Au -109.0333042031
|
||
2 ^1Au -109.0054071532
|
||
3 ^1Au -108.3920093706
|
||
1 ^3Au -109.0744965485
|
||
2 ^3Au -109.0362826193
|
||
3 ^3Au -108.3975220519
|
||
|
||
|
||
Total SCF energy: -108.7184201250
|
||
Total RSTAR energy: -109.2770530383
|
||
Total CCSD energy: -109.1775345637
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3480974 | 9.47221 | 76398.546 | 1.02 |
|
||
| ^1Ag | 2 | 0.4093485 | 11.13894 | 89841.612 | 0.03 |
|
||
| ^1Ag | 3 | 0.4876035 | 13.26837 | 107016.597 | 3.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5397212 | 14.68656 | 118455.110 | 12.72 |
|
||
| ^3Ag | 2 | 0.6076465 | 16.53490 | 133362.998 | 93.82 |
|
||
| ^3Ag | 3 | 0.6143693 | 16.71784 | 134838.475 | 82.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4066915 | 11.06664 | 89258.458 | 43.60 |
|
||
| ^1B3u | 2 | 0.5215474 | 14.19203 | 114466.426 | 38.47 |
|
||
| ^1B3u | 3 | 0.5502703 | 14.97362 | 120770.366 | 21.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3745240 | 10.19132 | 82198.511 | 94.15 |
|
||
| ^3B3u | 2 | 0.4118747 | 11.20768 | 90396.048 | 3.43 |
|
||
| ^3B3u | 3 | 0.4740768 | 12.90029 | 104047.828 | 22.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4066915 | 11.06664 | 89258.458 | 43.60 |
|
||
| ^1B2u | 2 | 0.5215474 | 14.19203 | 114466.426 | 38.47 |
|
||
| ^1B2u | 3 | 0.5502703 | 14.97362 | 120770.366 | 21.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3745240 | 10.19132 | 82198.511 | 94.15 |
|
||
| ^3B2u | 2 | 0.4118747 | 11.20768 | 90396.048 | 3.43 |
|
||
| ^3B2u | 3 | 0.4740768 | 12.90029 | 104047.828 | 22.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4876034 | 13.26836 | 107016.579 | 1.94 |
|
||
| ^1B1g | 2 | 0.4901790 | 13.33845 | 107581.852 | 3.54 |
|
||
| ^1B1g | 3 | 0.5315298 | 14.46366 | 116657.312 | 5.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3463415 | 9.42443 | 76013.164 | 0.26 |
|
||
| ^3B1g | 2 | 0.4058023 | 11.04244 | 89063.303 | 0.98 |
|
||
| ^3B1g | 3 | 0.5088648 | 13.84692 | 111682.916 | 12.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2133396 | 5.80527 | 46822.633 | 95.50 |
|
||
| ^1B1u | 2 | 0.3573734 | 9.72462 | 78434.395 | 95.78 |
|
||
| ^1B1u | 3 | 0.5978008 | 16.26699 | 131202.100 | 93.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0790424 | 2.15085 | 17347.806 | 99.42 |
|
||
| ^3B1u | 2 | 0.1408781 | 3.83349 | 30919.165 | 99.32 |
|
||
| ^3B1u | 3 | 0.3977706 | 10.82389 | 87300.547 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2124961 | 5.78231 | 46637.500 | 94.44 |
|
||
| ^1B2g | 2 | 0.4489305 | 12.21602 | 98528.858 | 95.79 |
|
||
| ^1B2g | 3 | 0.6434814 | 17.51002 | 141227.834 | 51.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1686833 | 4.59011 | 37021.708 | 98.76 |
|
||
| ^3B2g | 2 | 0.3999962 | 10.88445 | 87789.010 | 99.06 |
|
||
| ^3B2g | 3 | 0.6458988 | 17.57580 | 141758.393 | 72.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2124961 | 5.78231 | 46637.500 | 94.44 |
|
||
| ^1B3g | 2 | 0.4489305 | 12.21602 | 98528.858 | 95.79 |
|
||
| ^1B3g | 3 | 0.6434814 | 17.51002 | 141227.834 | 51.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1686833 | 4.59011 | 37021.708 | 98.76 |
|
||
| ^3B3g | 2 | 0.3999962 | 10.88445 | 87789.010 | 99.06 |
|
||
| ^3B3g | 3 | 0.6458988 | 17.57580 | 141758.393 | 72.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1913234 | 5.20618 | 41990.641 | 96.93 |
|
||
| ^1Au | 2 | 0.2133397 | 5.80527 | 46822.645 | 95.50 |
|
||
| ^1Au | 3 | 0.8342301 | 22.70056 | 183092.340 | 81.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1408778 | 3.83348 | 30919.106 | 99.32 |
|
||
| ^3Au | 2 | 0.1786302 | 4.86077 | 39204.796 | 98.91 |
|
||
| ^3Au | 3 | 0.7416705 | 20.18188 | 162777.868 | 3.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8294371735
|
||
2 ^1Ag -108.7681860542
|
||
3 ^1Ag -108.6899310643
|
||
1 ^3Ag -108.6378133661
|
||
2 ^3Ag -108.5698880293
|
||
3 ^3Ag -108.5631652604
|
||
1 ^1B3u -108.7708430999
|
||
2 ^1B3u -108.6559871446
|
||
3 ^1B3u -108.6272642807
|
||
1 ^3B3u -108.8030105859
|
||
2 ^3B3u -108.7656598583
|
||
3 ^3B3u -108.7034577711
|
||
1 ^1B2u -108.7708430999
|
||
2 ^1B2u -108.6559871446
|
||
3 ^1B2u -108.6272642807
|
||
1 ^3B2u -108.8030105859
|
||
2 ^3B2u -108.7656598583
|
||
3 ^3B2u -108.7034577711
|
||
1 ^1B1g -108.6899311467
|
||
2 ^1B1g -108.6873555726
|
||
3 ^1B1g -108.6460047335
|
||
1 ^3B1g -108.8311931016
|
||
2 ^3B1g -108.7717322924
|
||
3 ^3B1g -108.6686697510
|
||
1 ^1B1u -108.9641949494
|
||
2 ^1B1u -108.8201611623
|
||
3 ^1B1u -108.5797338066
|
||
1 ^3B1u -109.0984921410
|
||
2 ^3B1u -109.0366564829
|
||
3 ^3B1u -108.7797639994
|
||
1 ^1B2g -108.9650384743
|
||
2 ^1B2g -108.7286040510
|
||
3 ^1B2g -108.5340531990
|
||
1 ^3B2g -109.0088512483
|
||
2 ^3B2g -108.7775383978
|
||
3 ^3B2g -108.5316357960
|
||
1 ^1B3g -108.9650384743
|
||
2 ^1B3g -108.7286040510
|
||
3 ^1B3g -108.5340531990
|
||
1 ^3B3g -109.0088512483
|
||
2 ^3B3g -108.7775383978
|
||
3 ^3B3g -108.5316357960
|
||
1 ^1Au -108.9862111241
|
||
2 ^1Au -108.9641948954
|
||
3 ^1Au -108.3433044741
|
||
1 ^3Au -109.0366567502
|
||
2 ^3Au -108.9989043689
|
||
3 ^3Au -108.4358640202
|
||
|
||
|
||
Total SCF energy: -108.7184201250
|
||
Total RSTAR energy: -109.1775345637
|
||
Total CC3 energy: -109.2207310138
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2784577 | 7.57722 | 61114.398 | 0.73 |
|
||
| ^1Ag | 2 | 0.3466729 | 9.43345 | 76085.899 | 0.02 |
|
||
| ^1Ag | 3 | 0.4066597 | 11.06577 | 89251.486 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4489763 | 12.21727 | 98538.903 | 3.15 |
|
||
| ^3Ag | 2 | 0.5366060 | 14.60179 | 117771.397 | 24.82 |
|
||
| ^3Ag | 3 | 0.5939525 | 16.16227 | 130357.514 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3385417 | 9.21219 | 74301.308 | 17.15 |
|
||
| ^1B3u | 2 | 0.4436510 | 12.07236 | 97370.136 | 6.17 |
|
||
| ^1B3u | 3 | 0.4913369 | 13.36996 | 107835.993 | 65.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3208668 | 8.73123 | 70422.123 | 6.14 |
|
||
| ^3B3u | 2 | 0.3420110 | 9.30659 | 75062.739 | 58.21 |
|
||
| ^3B3u | 3 | 0.4008901 | 10.90878 | 87985.217 | 79.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3385417 | 9.21219 | 74301.308 | 17.15 |
|
||
| ^1B2u | 2 | 0.4436510 | 12.07236 | 97370.136 | 6.17 |
|
||
| ^1B2u | 3 | 0.4913369 | 13.36996 | 107835.993 | 65.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3208668 | 8.73123 | 70422.123 | 6.14 |
|
||
| ^3B2u | 2 | 0.3420110 | 9.30659 | 75062.739 | 58.21 |
|
||
| ^3B2u | 3 | 0.4008901 | 10.90878 | 87985.217 | 79.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3466729 | 9.43345 | 76085.903 | 0.02 |
|
||
| ^1B1g | 2 | 0.4066555 | 11.06566 | 89250.557 | 0.11 |
|
||
| ^1B1g | 3 | 0.4207425 | 11.44899 | 92342.308 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2806574 | 7.63708 | 61597.169 | 0.22 |
|
||
| ^3B1g | 2 | 0.3322985 | 9.04230 | 72931.080 | 0.67 |
|
||
| ^3B1g | 3 | 0.4273973 | 11.63007 | 93802.873 | 2.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1968907 | 5.35767 | 43212.504 | 95.88 |
|
||
| ^1B1u | 2 | 0.2951424 | 8.03123 | 64776.263 | 96.31 |
|
||
| ^1B1u | 3 | 0.5385211 | 14.65391 | 118191.730 | 92.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0841272 | 2.28922 | 18463.792 | 99.36 |
|
||
| ^3B1u | 2 | 0.1365217 | 3.71494 | 29963.046 | 99.33 |
|
||
| ^3B1u | 3 | 0.3910280 | 10.64041 | 85820.722 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2047918 | 5.57267 | 44946.600 | 93.78 |
|
||
| ^1B2g | 2 | 0.4305364 | 11.71549 | 94491.826 | 94.93 |
|
||
| ^1B2g | 3 | 0.5768457 | 15.69677 | 126602.991 | 34.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1636025 | 4.45185 | 35906.590 | 98.63 |
|
||
| ^3B2g | 2 | 0.3876338 | 10.54805 | 85075.787 | 98.91 |
|
||
| ^3B2g | 3 | 0.5603606 | 15.24819 | 122984.925 | 17.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2047918 | 5.57267 | 44946.600 | 93.78 |
|
||
| ^1B3g | 2 | 0.4305364 | 11.71549 | 94491.826 | 94.93 |
|
||
| ^1B3g | 3 | 0.5768457 | 15.69677 | 126602.991 | 34.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1636025 | 4.45185 | 35906.590 | 98.63 |
|
||
| ^3B3g | 2 | 0.3876338 | 10.54805 | 85075.787 | 98.91 |
|
||
| ^3B3g | 3 | 0.5603606 | 15.24819 | 122984.925 | 17.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1774054 | 4.82745 | 38935.976 | 97.35 |
|
||
| ^1Au | 2 | 0.1968891 | 5.35763 | 43212.166 | 95.88 |
|
||
| ^1Au | 3 | 0.7833628 | 21.31639 | 171928.259 | 1.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1365167 | 3.71481 | 29961.949 | 99.33 |
|
||
| ^3Au | 2 | 0.1669496 | 4.54293 | 36641.193 | 98.86 |
|
||
| ^3Au | 3 | 0.6325065 | 17.21138 | 138819.129 | 1.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9422733240
|
||
2 ^1Ag -108.8740581464
|
||
3 ^1Ag -108.8140713197
|
||
1 ^3Ag -108.7717547304
|
||
2 ^3Ag -108.6841250412
|
||
3 ^3Ag -108.6267784730
|
||
1 ^1B3u -108.8821893406
|
||
2 ^1B3u -108.7770800277
|
||
3 ^1B3u -108.7293940733
|
||
1 ^3B3u -108.8998642112
|
||
2 ^3B3u -108.8787200087
|
||
3 ^3B3u -108.8198408659
|
||
1 ^1B2u -108.8821893406
|
||
2 ^1B2u -108.7770800277
|
||
3 ^1B2u -108.7293940733
|
||
1 ^3B2u -108.8998642112
|
||
2 ^3B2u -108.8787200087
|
||
3 ^3B2u -108.8198408659
|
||
1 ^1B1g -108.8740581292
|
||
2 ^1B1g -108.8140755527
|
||
3 ^1B1g -108.7999884980
|
||
1 ^3B1g -108.9400736603
|
||
2 ^3B1g -108.8884325593
|
||
3 ^3B1g -108.7933336750
|
||
1 ^1B1u -109.0238403584
|
||
2 ^1B1u -108.9255886415
|
||
3 ^1B1u -108.6822098649
|
||
1 ^3B1u -109.1366037864
|
||
2 ^3B1u -109.0842093280
|
||
3 ^3B1u -108.8297030299
|
||
1 ^1B2g -109.0159392333
|
||
2 ^1B2g -108.7901945738
|
||
3 ^1B2g -108.6438853385
|
||
1 ^3B2g -109.0571285507
|
||
2 ^3B2g -108.8330972022
|
||
3 ^3B2g -108.6603704615
|
||
1 ^1B3g -109.0159392333
|
||
2 ^1B3g -108.7901945738
|
||
3 ^1B3g -108.6438853385
|
||
1 ^3B3g -109.0571285507
|
||
2 ^3B3g -108.8330972022
|
||
3 ^3B3g -108.6603704615
|
||
1 ^1Au -109.0433256542
|
||
2 ^1Au -109.0238418949
|
||
3 ^1Au -108.4373682194
|
||
1 ^3Au -109.0842143298
|
||
2 ^3Au -109.0537814514
|
||
3 ^3Au -108.5882245189
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9246.389 2217.728
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:00 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 34 minutes 7 seconds
|
||
Total wall time used in DALTON: 36 minutes 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:09:00 2019
|
||
Host name : nazare086.cluster
|